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

C25H31N5O4 — CID 20691342

IUPACN-[N-(3-methylphenyl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]furan-2-carboxamide
SMILESCc1cccc(N/C(=N/C2CCCCN(CC(=O)N3CCCC3)C2=O)NC(=O)c2ccco2)c1
InChIInChI=1S/C25H31N5O4/c1-18-8-6-9-19(16-18)26-25(28-23(32)21-11-7-15-34-21)27-20-10-2-3-14-30(24(20)33)17-22(31)29-12-4-5-13-29/h6-9,11,15-16,20H,2-5,10,12-14,17H2,1H3,(H2,26,27,28,32)
InChIKeyBCLIVVBKFYLMHS-UHFFFAOYSA-N
MW465.55 g/mol
LogP2.79
Rot. Bonds5

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

N-[N-(3-methylphenyl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]furan-2-carboxamide (PubChem CID 20691342) has the molecular formula C25H31N5O4 and a molecular weight of 465.55 g/mol. Its IUPAC name is N-[N-(3-methylphenyl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[N-(3-methylphenyl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]furan-2-carboxamide
PubChem CID20691342
Molecular FormulaC25H31N5O4
Molecular Weight465.55 g/mol
Exact Mass465.24
IUPAC NameN-[N-(3-methylphenyl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]furan-2-carboxamide
SMILESCc1cccc(N/C(=N/C2CCCCN(CC(=O)N3CCCC3)C2=O)NC(=O)c2ccco2)c1
InChIInChI=1S/C25H31N5O4/c1-18-8-6-9-19(16-18)26-25(28-23(32)21-11-7-15-34-21)27-20-10-2-3-14-30(24(20)33)17-22(31)29-12-4-5-13-29/h6-9,11,15-16,20H,2-5,10,12-14,17H2,1H3,(H2,26,27,28,32)
InChIKeyBCLIVVBKFYLMHS-UHFFFAOYSA-N
XLogP2.79
TPSA107.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.79
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'}

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Related Compounds

N-[N-(4-methoxyphenyl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]furan-2-carboxamide
CID 20691285
4-fluoro-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide
CID 44577991
3,5-difluoro-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide
CID 44577993
1-cyano-3-(3-methylphenyl)-2-[2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)azepan-3-yl]guanidine
CID 20690888
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-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-3-phenylurea
CID 59969705
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
1-cyano-2-[1-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-3-(3-methylphenyl)guanidine
CID 20690899
4-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]carbamoyl]benzoic acid
CID 20691033
3-methoxy-N-[N-(4-methoxyphenyl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide
CID 20691018
1-cyano-2-[1-[2-(2-methylaziridin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-3-(3-methylphenyl)guanidine
CID 20690894
2-methoxy-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-4-carboxamide
CID 20690950

Frequently Asked Questions

What is the IUPAC name of N-[N-(3-methylphenyl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]furan-2-carboxamide?
The IUPAC name of N-[N-(3-methylphenyl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]furan-2-carboxamide (CID 20691342) is N-[N-(3-methylphenyl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]furan-2-carboxamide.
What is the SMILES notation for N-[N-(3-methylphenyl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]furan-2-carboxamide?
The canonical SMILES for N-[N-(3-methylphenyl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]furan-2-carboxamide is Cc1cccc(N/C(=N/C2CCCCN(CC(=O)N3CCCC3)C2=O)NC(=O)c2ccco2)c1.
What is the InChIKey of N-[N-(3-methylphenyl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]furan-2-carboxamide?
The InChIKey is BCLIVVBKFYLMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4/c1-18-8-6-9-19(16-18)26-25(28-23(32)21-11-7-15-34-21)27-20-10-2-3-14-30(24(20)33)17-22(31)29-12-4-5-13-29/h6-9,11,15-16,20H,2-5,10,12-14,17H2,1H3,(H2,26,27,28,32).
What are the key properties of N-[N-(3-methylphenyl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]furan-2-carboxamide?
N-[N-(3-methylphenyl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]furan-2-carboxamide has a molecular weight of 465.55 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(3-methylphenyl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]furan-2-carboxamide is sourced from PubChem (CID 20691342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).