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

C29H38N6O4 — CID 44577647

IUPAC4-(dimethylamino)-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide
SMILESCOc1ccc(N/C(=N\[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)NC(=O)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C29H38N6O4/c1-33(2)23-13-9-21(10-14-23)27(37)32-29(30-22-11-15-24(39-3)16-12-22)31-25-8-4-5-19-35(28(25)38)20-26(36)34-17-6-7-18-34/h9-16,25H,4-8,17-20H2,1-3H3,(H2,30,31,32,37)/t25-/m0/s1
InChIKeyXBNIGGPTNHHMCI-VWLOTQADSA-N
MW534.66 g/mol
LogP2.96
Rot. Bonds7

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

4-(dimethylamino)-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide (PubChem CID 44577647) has the molecular formula C29H38N6O4 and a molecular weight of 534.66 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide
PubChem CID44577647
Molecular FormulaC29H38N6O4
Molecular Weight534.66 g/mol
Exact Mass534.30
IUPAC Name4-(dimethylamino)-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide
SMILESCOc1ccc(N/C(=N\[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)NC(=O)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C29H38N6O4/c1-33(2)23-13-9-21(10-14-23)27(37)32-29(30-22-11-15-24(39-3)16-12-22)31-25-8-4-5-19-35(28(25)38)20-26(36)34-17-6-7-18-34/h9-16,25H,4-8,17-20H2,1-3H3,(H2,30,31,32,37)/t25-/m0/s1
InChIKeyXBNIGGPTNHHMCI-VWLOTQADSA-N
XLogP2.96
TPSA106.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Acetylguanidine, 8
CID 44473072
Carbamoylguanidine, 10
CID 44473074
(S)-N-((2-methylbenzofuran-5-ylamino)(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-ylamino)methylene)benzamide
CID 44473076
Carbamoylguanidine, 11
CID 44473075
N-(2-Diethylamino-ethyl)-4-[3-(4-trifluoromethoxy-phenyl)-ureido]-benzamide
CID 9824428
1-(4-(4-Methylpiperazine-1-carbonyl)phenyl)-3-(4-(trifluoromethoxy)phenyl)urea
CID 24945677
1-(4-(4-Isopropylpiperazine-1-carbonyl)phenyl)-3-(4-(trifluoromethoxy)phenyl)urea
CID 24945759
(S)-N-((m-toluidino)(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-ylamino)methylene)-3,4-dimethoxybenzamide
CID 44577595
(S)-3,5-difluoro-N-((4-methoxyphenylamino)(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-ylamino)methylene)benzamide
CID 44577598
(S)-3,4-dimethoxy-N-((4-methoxyphenylamino)(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-ylamino)methylene)benzamide
CID 44577599
(S)-N-((m-toluidino)(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-ylamino)methylene)-3-methoxybenzamide
CID 44577643
(S)-N-((m-toluidino)(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-ylamino)methylene)-4-methoxybenzamide
CID 44577644

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide?
The IUPAC name of 4-(dimethylamino)-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide (CID 44577647) is 4-(dimethylamino)-N-[N-(4-methoxyphenyl)-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-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide?
The canonical SMILES for 4-(dimethylamino)-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide is COc1ccc(N/C(=N\[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)NC(=O)c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 4-(dimethylamino)-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide?
The InChIKey is XBNIGGPTNHHMCI-VWLOTQADSA-N. The full InChI is InChI=1S/C29H38N6O4/c1-33(2)23-13-9-21(10-14-23)27(37)32-29(30-22-11-15-24(39-3)16-12-22)31-25-8-4-5-19-35(28(25)38)20-26(36)34-17-6-7-18-34/h9-16,25H,4-8,17-20H2,1-3H3,(H2,30,31,32,37)/t25-/m0/s1.
What are the key properties of 4-(dimethylamino)-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide?
4-(dimethylamino)-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide has a molecular weight of 534.66 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide is sourced from PubChem (CID 44577647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).