N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(3,4-dimethylphenyl)oxamide

C25H33N3O2 — CID 16891955

IUPACN-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(3,4-dimethylphenyl)oxamide
SMILESCc1ccc(NC(=O)C(=O)NCCCc2ccc(N3CCCCCC3)cc2)cc1C
InChIInChI=1S/C25H33N3O2/c1-19-9-12-22(18-20(19)2)27-25(30)24(29)26-15-7-8-21-10-13-23(14-11-21)28-16-5-3-4-6-17-28/h9-14,18H,3-8,15-17H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyAXUBKXJOOGQSSO-UHFFFAOYSA-N
MW407.56 g/mol
LogP4.37
Rot. Bonds6

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

N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(3,4-dimethylphenyl)oxamide (PubChem CID 16891955) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(3,4-dimethylphenyl)oxamide.

Molecular Properties

Compound NameN-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(3,4-dimethylphenyl)oxamide
PubChem CID16891955
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC NameN-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(3,4-dimethylphenyl)oxamide
SMILESCc1ccc(NC(=O)C(=O)NCCCc2ccc(N3CCCCCC3)cc2)cc1C
InChIInChI=1S/C25H33N3O2/c1-19-9-12-22(18-20(19)2)27-25(30)24(29)26-15-7-8-21-10-13-23(14-11-21)28-16-5-3-4-6-17-28/h9-14,18H,3-8,15-17H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyAXUBKXJOOGQSSO-UHFFFAOYSA-N
XLogP4.37
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-dimethoxyphenyl)-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]oxamide
CID 16892103
N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(2,6-dimethylphenyl)oxamide
CID 16891945
N'-(3-chloro-4-fluorophenyl)-N-[3-(4-piperidin-1-ylphenyl)propyl]oxamide
CID 16892340
N'-(3-chlorophenyl)-N-[3-(4-piperidin-1-ylphenyl)propyl]oxamide
CID 16892318
N-butyl-N'-(4-piperidin-1-ylphenyl)oxamide
CID 108505148
N'-(3,4-dimethoxyphenyl)-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]oxamide
CID 16891849
N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(2,4-dimethoxyphenyl)oxamide
CID 16891910
N-[2-(4-chlorophenyl)ethyl]-N'-(4-piperidin-1-ylphenyl)oxamide
CID 108985822
N'-(2-methyl-4-nitrophenyl)-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]oxamide
CID 16892131
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'-cyclopropyl-N-[3-(4-piperidin-1-ylphenyl)propyl]oxamide
CID 16892366

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(3,4-dimethylphenyl)oxamide?
The IUPAC name of N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(3,4-dimethylphenyl)oxamide (CID 16891955) is N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(3,4-dimethylphenyl)oxamide.
What is the SMILES notation for N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(3,4-dimethylphenyl)oxamide?
The canonical SMILES for N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(3,4-dimethylphenyl)oxamide is Cc1ccc(NC(=O)C(=O)NCCCc2ccc(N3CCCCCC3)cc2)cc1C.
What is the InChIKey of N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(3,4-dimethylphenyl)oxamide?
The InChIKey is AXUBKXJOOGQSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-19-9-12-22(18-20(19)2)27-25(30)24(29)26-15-7-8-21-10-13-23(14-11-21)28-16-5-3-4-6-17-28/h9-14,18H,3-8,15-17H2,1-2H3,(H,26,29)(H,27,30).
What are the key properties of N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(3,4-dimethylphenyl)oxamide?
N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(3,4-dimethylphenyl)oxamide has a molecular weight of 407.56 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(3,4-dimethylphenyl)oxamide is sourced from PubChem (CID 16891955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).