N-cyano-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-4-phenylpiperazine-1-carboximidamide

C24H33N7O2 — CID 20691320

IUPACN-cyano-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-4-phenylpiperazine-1-carboximidamide
SMILESN#CN/C(=N\C1CCCCN(CC(=O)N2CCCC2)C1=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H33N7O2/c25-19-26-24(30-16-14-28(15-17-30)20-8-2-1-3-9-20)27-21-10-4-5-13-31(23(21)33)18-22(32)29-11-6-7-12-29/h1-3,8-9,21H,4-7,10-18H2,(H,26,27)
InChIKeySVIWNDOJHSIBSO-UHFFFAOYSA-N
MW451.58 g/mol
LogP1.24
Rot. Bonds4

About N-cyano-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-4-phenylpiperazine-1-carboximidamide

N-cyano-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-4-phenylpiperazine-1-carboximidamide (PubChem CID 20691320) has the molecular formula C24H33N7O2 and a molecular weight of 451.58 g/mol. Its IUPAC name is N-cyano-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-4-phenylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-cyano-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-4-phenylpiperazine-1-carboximidamide
PubChem CID20691320
Molecular FormulaC24H33N7O2
Molecular Weight451.58 g/mol
Exact Mass451.27
IUPAC NameN-cyano-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-4-phenylpiperazine-1-carboximidamide
SMILESN#CN/C(=N\C1CCCCN(CC(=O)N2CCCC2)C1=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H33N7O2/c25-19-26-24(30-16-14-28(15-17-30)20-8-2-1-3-9-20)27-21-10-4-5-13-31(23(21)33)18-22(32)29-11-6-7-12-29/h1-3,8-9,21H,4-7,10-18H2,(H,26,27)
InChIKeySVIWNDOJHSIBSO-UHFFFAOYSA-N
XLogP1.24
TPSA95.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.58
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-cyano-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-4-phenylpiperazine-1-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyano-3-(4-methoxyphenyl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CID 20690861
1-cyano-3-(3-methylphenyl)-2-[2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)azepan-3-yl]guanidine
CID 20690888
1-cyano-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 59969947
1-cyano-3-(4-methoxy-3-methylphenyl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CID 20690858
1-(4-benzylpiperazin-1-yl)-2-bromoethanone;2-[1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(3-methylphenyl)guanidine
CID 158786312
2-[(3S)-1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(3-methylphenyl)guanidine
CID 154428196
1-cyano-3-[2-(hydroxymethyl)-1H-indol-5-yl]-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CID 20690779
1-cyano-2-[1-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-3-(3-methylphenyl)guanidine
CID 20690899
1-cyano-2-[1-[2-(2-methylaziridin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-3-(3-methylphenyl)guanidine
CID 20690894
N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)-4-phenylpiperazine-1-carboximidamide
CID 110961443
2-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-1-yl]acetonitrile
CID 719503
1-cyano-2-[2-(2-ethoxyphenyl)ethyl]-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CID 59969785

Frequently Asked Questions

What is the IUPAC name of N-cyano-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-4-phenylpiperazine-1-carboximidamide?
The IUPAC name of N-cyano-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-4-phenylpiperazine-1-carboximidamide (CID 20691320) is N-cyano-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-4-phenylpiperazine-1-carboximidamide.
What is the SMILES notation for N-cyano-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-4-phenylpiperazine-1-carboximidamide?
The canonical SMILES for N-cyano-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-4-phenylpiperazine-1-carboximidamide is N#CN/C(=N\C1CCCCN(CC(=O)N2CCCC2)C1=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of N-cyano-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-4-phenylpiperazine-1-carboximidamide?
The InChIKey is SVIWNDOJHSIBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O2/c25-19-26-24(30-16-14-28(15-17-30)20-8-2-1-3-9-20)27-21-10-4-5-13-31(23(21)33)18-22(32)29-11-6-7-12-29/h1-3,8-9,21H,4-7,10-18H2,(H,26,27).
What are the key properties of N-cyano-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-4-phenylpiperazine-1-carboximidamide?
N-cyano-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-4-phenylpiperazine-1-carboximidamide has a molecular weight of 451.58 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-4-phenylpiperazine-1-carboximidamide is sourced from PubChem (CID 20691320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).