N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(2-methylquinolin-4-yl)oxamide

C27H32N4O2 — CID 16891935

IUPACN-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(2-methylquinolin-4-yl)oxamide
SMILESCc1cc(NC(=O)C(=O)NCCCc2ccc(N3CCCCCC3)cc2)c2ccccc2n1
InChIInChI=1S/C27H32N4O2/c1-20-19-25(23-10-4-5-11-24(23)29-20)30-27(33)26(32)28-16-8-9-21-12-14-22(15-13-21)31-17-6-2-3-7-18-31/h4-5,10-15,19H,2-3,6-9,16-18H2,1H3,(H,28,32)(H,29,30,33)
InChIKeyCCBAPHKSTXPKMW-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.61
Rot. Bonds6

About N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(2-methylquinolin-4-yl)oxamide

N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(2-methylquinolin-4-yl)oxamide (PubChem CID 16891935) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(2-methylquinolin-4-yl)oxamide.

Molecular Properties

Compound NameN-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(2-methylquinolin-4-yl)oxamide
PubChem CID16891935
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC NameN-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(2-methylquinolin-4-yl)oxamide
SMILESCc1cc(NC(=O)C(=O)NCCCc2ccc(N3CCCCCC3)cc2)c2ccccc2n1
InChIInChI=1S/C27H32N4O2/c1-20-19-25(23-10-4-5-11-24(23)29-20)30-27(33)26(32)28-16-8-9-21-12-14-22(15-13-21)31-17-6-2-3-7-18-31/h4-5,10-15,19H,2-3,6-9,16-18H2,1H3,(H,28,32)(H,29,30,33)
InChIKeyCCBAPHKSTXPKMW-UHFFFAOYSA-N
XLogP4.61
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(2,6-dimethylphenyl)oxamide
CID 16891945
N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(2-chlorophenyl)oxamide
CID 16891953
N'-(2-fluorophenyl)-N-[3-(4-piperidin-1-ylphenyl)propyl]oxamide
CID 16892338
N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(3,4-dimethylphenyl)oxamide
CID 16891955
N-[2-(cyclohexen-1-yl)ethyl]-N'-(2-methylquinolin-4-yl)oxamide
CID 18588781
N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(2,4-dimethoxyphenyl)oxamide
CID 16891910
N-[3-(4-piperidin-1-ylphenyl)propyl]benzamide
CID 16890191
N-[3-[4-(azepan-1-yl)phenyl]propyl]benzamide
CID 16889785
N'-(2-methyl-4-nitrophenyl)-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]oxamide
CID 16892131
N'-(3-chlorophenyl)-N-[3-(4-piperidin-1-ylphenyl)propyl]oxamide
CID 16892318
N-[2-[4-(azepan-1-yl)phenyl]ethyl]-N'-(2-chlorophenyl)oxamide
CID 16891452
N'-[(4-methoxyphenyl)methyl]-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]oxamide
CID 16892077

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(2-methylquinolin-4-yl)oxamide?
The IUPAC name of N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(2-methylquinolin-4-yl)oxamide (CID 16891935) is N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(2-methylquinolin-4-yl)oxamide.
What is the SMILES notation for N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(2-methylquinolin-4-yl)oxamide?
The canonical SMILES for N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(2-methylquinolin-4-yl)oxamide is Cc1cc(NC(=O)C(=O)NCCCc2ccc(N3CCCCCC3)cc2)c2ccccc2n1.
What is the InChIKey of N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(2-methylquinolin-4-yl)oxamide?
The InChIKey is CCBAPHKSTXPKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-20-19-25(23-10-4-5-11-24(23)29-20)30-27(33)26(32)28-16-8-9-21-12-14-22(15-13-21)31-17-6-2-3-7-18-31/h4-5,10-15,19H,2-3,6-9,16-18H2,1H3,(H,28,32)(H,29,30,33).
What are the key properties of N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(2-methylquinolin-4-yl)oxamide?
N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(2-methylquinolin-4-yl)oxamide has a molecular weight of 444.58 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(2-methylquinolin-4-yl)oxamide is sourced from PubChem (CID 16891935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).