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

C27H33N5O3 — CID 44577642

IUPACN-[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)c2ccccc2)c1
InChIInChI=1S/C27H33N5O3/c1-20-10-9-13-22(18-20)28-27(30-25(34)21-11-3-2-4-12-21)29-23-14-5-6-17-32(26(23)35)19-24(33)31-15-7-8-16-31/h2-4,9-13,18,23H,5-8,14-17,19H2,1H3,(H2,28,29,30,34)/t23-/m0/s1
InChIKeyUUOHRSVRVQYDGA-QHCPKHFHSA-N
MW475.59 g/mol
LogP3.20
Rot. Bonds5

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

N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide (PubChem CID 44577642) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide.

Molecular Properties

Compound NameN-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide
PubChem CID44577642
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC NameN-[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)c2ccccc2)c1
InChIInChI=1S/C27H33N5O3/c1-20-10-9-13-22(18-20)28-27(30-25(34)21-11-3-2-4-12-21)29-23-14-5-6-17-32(26(23)35)19-24(33)31-15-7-8-16-31/h2-4,9-13,18,23H,5-8,14-17,19H2,1H3,(H2,28,29,30,34)/t23-/m0/s1
InChIKeyUUOHRSVRVQYDGA-QHCPKHFHSA-N
XLogP3.20
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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
3-Benzoyl-1-phenylimidazolidine-2,4-dione
CID 10779103
(S)-N-((m-toluidino)(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-ylamino)methylene)-4-(dimethylamino)benzamide
CID 44577954
(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-cyclopropyl-4-methyl-3-[2-oxo-3-(2-phenylpyrrolidin-1-yl)pyrazin-1-yl]benzamide
CID 66688818

Frequently Asked Questions

What is the IUPAC name of N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide?
The IUPAC name of N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide (CID 44577642) is 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 N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide?
The canonical SMILES for 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)c2ccccc2)c1.
What is the InChIKey of N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide?
The InChIKey is UUOHRSVRVQYDGA-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-20-10-9-13-22(18-20)28-27(30-25(34)21-11-3-2-4-12-21)29-23-14-5-6-17-32(26(23)35)19-24(33)31-15-7-8-16-31/h2-4,9-13,18,23H,5-8,14-17,19H2,1H3,(H2,28,29,30,34)/t23-/m0/s1.
What are the key properties of N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide?
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 475.59 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 44577642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).