ISDA: 10PF

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C7A

IUPAC Name: Bupivacaine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccccc1)[C@H]1CCCCN1

InChI: InChI=1S/C12H16N2O/c15-12(11-8-4-5-9-13-11)14-10-6-2-1-3-7-10/h1-3,6-7,11,13H,4-5,8-9H2,(H,14,15)/t11-/m1/s1

InChI Key: MFCCQIZJSIYKQV-LLVKDONJSA-N

Physiochemical Descriptor:

Formula: C18 H28 N2 O

Molecular weight: 288.428

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 8

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(2R)-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide
OpenEye OEToolkits	3.1.0.0	(2~{R})-1-butyl-~{N}-(2,6-dimethylphenyl)piperidine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cc1cccc(C)c1NC(=O)C1CCCCN1CCCC
InChI	InChI	1.06	InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/t16-/m1/s1
InChIKey	InChI	1.06	LEBVLXFERQHONN-MRXNPFEDSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCN1CCCC[C@@H]1C(=O)Nc2c(C)cccc2C
SMILES	CACTVS	3.385	CCCCN1CCCC[CH]1C(=O)Nc2c(C)cccc2C
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCCCN1CCCC[C@@H]1C(=O)Nc2c(cccc2C)C
SMILES	OpenEye OEToolkits	3.1.0.0	CCCCN1CCCCC1C(=O)Nc2c(cccc2C)C