4-(dimethylamino)-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide

C29H38N6O3 — CID 44577954

IUPAC4-(dimethylamino)-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide
SMILESCc1cccc(N/C(=N/[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)NC(=O)c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C29H38N6O3/c1-21-9-8-10-23(19-21)30-29(32-27(37)22-12-14-24(15-13-22)33(2)3)31-25-11-4-5-18-35(28(25)38)20-26(36)34-16-6-7-17-34/h8-10,12-15,19,25H,4-7,11,16-18,20H2,1-3H3,(H2,30,31,32,37)/t25-/m0/s1
InChIKeyLPVFYYGBISHNCR-VWLOTQADSA-N
MW518.66 g/mol
LogP3.26
Rot. Bonds6

About 4-(dimethylamino)-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide

4-(dimethylamino)-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide (PubChem CID 44577954) has the molecular formula C29H38N6O3 and a molecular weight of 518.66 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide
PubChem CID44577954
Molecular FormulaC29H38N6O3
Molecular Weight518.66 g/mol
Exact Mass518.30
IUPAC Name4-(dimethylamino)-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide
SMILESCc1cccc(N/C(=N/[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)NC(=O)c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C29H38N6O3/c1-21-9-8-10-23(19-21)30-29(32-27(37)22-12-14-24(15-13-22)33(2)3)31-25-11-4-5-18-35(28(25)38)20-26(36)34-16-6-7-17-34/h8-10,12-15,19,25H,4-7,11,16-18,20H2,1-3H3,(H2,30,31,32,37)/t25-/m0/s1
InChIKeyLPVFYYGBISHNCR-VWLOTQADSA-N
XLogP3.26
TPSA97.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-(dimethylamino)-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide 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

DNA crosslinker 6
CID 24800508
1-[3-[[3-[(N'-methyl-N-phenylcarbamimidoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-3-propan-2-ylurea
CID 10625155
(S)-N-((m-toluidino)(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-ylamino)methylene)benzamide
CID 44577642
(S)-N-((m-toluidino)(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-ylamino)methylene)-3-chlorobenzamide
CID 44577955
(S)-N-((m-toluidino)(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-ylamino)methylene)-4-chlorobenzamide
CID 44577956
(S)-N-((m-toluidino)(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-ylamino)methylene)-3,5-dichlorobenzamide
CID 44577957
(S)-N-((m-toluidino)(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-ylamino)methylene)-3-fluorobenzamide
CID 44577990
(S)-N-((m-toluidino)(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-ylamino)methylene)-4-fluorobenzamide
CID 44577991
(S)-N-((m-toluidino)(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-ylamino)methylene)-3,4-difluorobenzamide
CID 44577992
(S)-N-((m-toluidino)(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-ylamino)methylene)-3,5-difluorobenzamide
CID 44577993
(S)-2-cyano-1-(naphthalen-2-yl)-3-(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-yl)guanidine
CID 45268147
N-(4-tert-butylphenyl)-4-(4-(dimethylamino)benzoyl)-1,4-diazepane-1-carboxamide
CID 54587372

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide?
The IUPAC name of 4-(dimethylamino)-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide (CID 44577954) is 4-(dimethylamino)-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide.
What is the SMILES notation for 4-(dimethylamino)-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide?
The canonical SMILES for 4-(dimethylamino)-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide is Cc1cccc(N/C(=N/[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)NC(=O)c2ccc(N(C)C)cc2)c1.
What is the InChIKey of 4-(dimethylamino)-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide?
The InChIKey is LPVFYYGBISHNCR-VWLOTQADSA-N. The full InChI is InChI=1S/C29H38N6O3/c1-21-9-8-10-23(19-21)30-29(32-27(37)22-12-14-24(15-13-22)33(2)3)31-25-11-4-5-18-35(28(25)38)20-26(36)34-16-6-7-17-34/h8-10,12-15,19,25H,4-7,11,16-18,20H2,1-3H3,(H2,30,31,32,37)/t25-/m0/s1.
What are the key properties of 4-(dimethylamino)-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide?
4-(dimethylamino)-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide has a molecular weight of 518.66 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide is sourced from PubChem (CID 44577954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).