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

C25H33N3O4 — CID 16891910

IUPACN-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(2,4-dimethoxyphenyl)oxamide
SMILESCOc1ccc(NC(=O)C(=O)NCCCc2ccc(N3CCCCCC3)cc2)c(OC)c1
InChIInChI=1S/C25H33N3O4/c1-31-21-13-14-22(23(18-21)32-2)27-25(30)24(29)26-15-7-8-19-9-11-20(12-10-19)28-16-5-3-4-6-17-28/h9-14,18H,3-8,15-17H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyRXYSZOQCRWFOCQ-UHFFFAOYSA-N
MW439.56 g/mol
LogP3.77
Rot. Bonds8

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

N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(2,4-dimethoxyphenyl)oxamide (PubChem CID 16891910) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(2,4-dimethoxyphenyl)oxamide.

Molecular Properties

Compound NameN-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(2,4-dimethoxyphenyl)oxamide
PubChem CID16891910
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC NameN-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(2,4-dimethoxyphenyl)oxamide
SMILESCOc1ccc(NC(=O)C(=O)NCCCc2ccc(N3CCCCCC3)cc2)c(OC)c1
InChIInChI=1S/C25H33N3O4/c1-31-21-13-14-22(23(18-21)32-2)27-25(30)24(29)26-15-7-8-19-9-11-20(12-10-19)28-16-5-3-4-6-17-28/h9-14,18H,3-8,15-17H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyRXYSZOQCRWFOCQ-UHFFFAOYSA-N
XLogP3.77
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'-(2,4-dimethoxyphenyl)-N-[3-(4-morpholin-4-ylphenyl)propyl]oxamide
CID 16892164
N'-(2,4-dimethoxyphenyl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]oxamide
CID 42390322
N'-[(4-methoxyphenyl)methyl]-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]oxamide
CID 16892077
N'-(3,4-dimethoxyphenyl)-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]oxamide
CID 16892103
N-[3-[4-(azepan-1-yl)phenyl]propyl]-3-(4-methoxyphenyl)propanamide
CID 16889766
N'-(2-methoxy-5-methylphenyl)-N-[2-(4-piperidin-1-ylphenyl)ethyl]oxamide
CID 16892238
N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(3,4-dimethylphenyl)oxamide
CID 16891955
N'-(2,5-dimethoxyphenyl)-N-[2-(4-morpholin-4-ylphenyl)ethyl]oxamide
CID 16891638
N-[2-(4-chlorophenyl)ethyl]-N'-(2,4-dimethoxyphenyl)oxamide
CID 44998127
N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(2-chlorophenyl)oxamide
CID 16891953
N'-(2,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 2274190
N'-(2-fluorophenyl)-N-[3-(4-piperidin-1-ylphenyl)propyl]oxamide
CID 16892338

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(2,4-dimethoxyphenyl)oxamide?
The IUPAC name of N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(2,4-dimethoxyphenyl)oxamide (CID 16891910) is N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(2,4-dimethoxyphenyl)oxamide.
What is the SMILES notation for N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(2,4-dimethoxyphenyl)oxamide?
The canonical SMILES for N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(2,4-dimethoxyphenyl)oxamide is COc1ccc(NC(=O)C(=O)NCCCc2ccc(N3CCCCCC3)cc2)c(OC)c1.
What is the InChIKey of N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(2,4-dimethoxyphenyl)oxamide?
The InChIKey is RXYSZOQCRWFOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-31-21-13-14-22(23(18-21)32-2)27-25(30)24(29)26-15-7-8-19-9-11-20(12-10-19)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'-(2,4-dimethoxyphenyl)oxamide?
N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(2,4-dimethoxyphenyl)oxamide has a molecular weight of 439.56 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(2,4-dimethoxyphenyl)oxamide is sourced from PubChem (CID 16891910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).