ISDA: 29LT

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1AKB

IUPAC Name: N,N-dimethylpiperazine-1-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C1CNCCN1

InChI: InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2

InChI Key: GLUUGHFHXGJENI-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C7 H15 N3 O

Molecular weight: 157.213

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 11

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N,N-dimethylpiperazine-1-carboxamide
OpenEye OEToolkits	2.0.7	~{N},~{N}-dimethylpiperazine-1-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N(C)C)N1CCNCC1
InChI	InChI	1.06	InChI=1S/C7H15N3O/c1-9(2)7(11)10-5-3-8-4-6-10/h8H,3-6H2,1-2H3
InChIKey	InChI	1.06	XMFYMWXCIWIHAC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)C(=O)N1CCNCC1
SMILES	CACTVS	3.385	CN(C)C(=O)N1CCNCC1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(C)C(=O)N1CCNCC1
SMILES	OpenEye OEToolkits	2.0.7	CN(C)C(=O)N1CCNCC1

Chemical Database Mapping