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

C23H28ClN3O2 — CID 16891953

IUPACN-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(2-chlorophenyl)oxamide
SMILESO=C(NCCCc1ccc(N2CCCCCC2)cc1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C23H28ClN3O2/c24-20-9-3-4-10-21(20)26-23(29)22(28)25-15-7-8-18-11-13-19(14-12-18)27-16-5-1-2-6-17-27/h3-4,9-14H,1-2,5-8,15-17H2,(H,25,28)(H,26,29)
InChIKeyYSRFUOCNRKENJI-UHFFFAOYSA-N
MW413.95 g/mol
LogP4.41
Rot. Bonds6

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

N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(2-chlorophenyl)oxamide (PubChem CID 16891953) has the molecular formula C23H28ClN3O2 and a molecular weight of 413.95 g/mol. Its IUPAC name is N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(2-chlorophenyl)oxamide.

Molecular Properties

Compound NameN-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(2-chlorophenyl)oxamide
PubChem CID16891953
Molecular FormulaC23H28ClN3O2
Molecular Weight413.95 g/mol
Exact Mass413.19
IUPAC NameN-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(2-chlorophenyl)oxamide
SMILESO=C(NCCCc1ccc(N2CCCCCC2)cc1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C23H28ClN3O2/c24-20-9-3-4-10-21(20)26-23(29)22(28)25-15-7-8-18-11-13-19(14-12-18)27-16-5-1-2-6-17-27/h3-4,9-14H,1-2,5-8,15-17H2,(H,25,28)(H,26,29)
InChIKeyYSRFUOCNRKENJI-UHFFFAOYSA-N
XLogP4.41
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 54.41
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-[2-[4-(azepan-1-yl)phenyl]ethyl]-N'-(2-chlorophenyl)oxamide
CID 16891452
N'-(2-fluorophenyl)-N-[3-(4-piperidin-1-ylphenyl)propyl]oxamide
CID 16892338
N'-(3-chlorophenyl)-N-[3-(4-piperidin-1-ylphenyl)propyl]oxamide
CID 16892318
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'-(2-chlorophenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]oxamide
CID 42390241
N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(2-methylquinolin-4-yl)oxamide
CID 16891935
N-(2-chlorophenyl)-2-(4-pyrrolidin-1-ylphenyl)acetamide
CID 110649990
N-[3-(4-piperidin-1-ylphenyl)propyl]benzamide
CID 16890191
N-[3-[4-(azepan-1-yl)phenyl]propyl]benzamide
CID 16889785
N'-(2-ethylphenyl)-N-[3-(4-morpholin-4-ylphenyl)propyl]oxamide
CID 16892183
N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(3,4-dimethylphenyl)oxamide
CID 16891955

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(2-chlorophenyl)oxamide?
The IUPAC name of N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(2-chlorophenyl)oxamide (CID 16891953) is N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(2-chlorophenyl)oxamide.
What is the SMILES notation for N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(2-chlorophenyl)oxamide?
The canonical SMILES for N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(2-chlorophenyl)oxamide is O=C(NCCCc1ccc(N2CCCCCC2)cc1)C(=O)Nc1ccccc1Cl.
What is the InChIKey of N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(2-chlorophenyl)oxamide?
The InChIKey is YSRFUOCNRKENJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O2/c24-20-9-3-4-10-21(20)26-23(29)22(28)25-15-7-8-18-11-13-19(14-12-18)27-16-5-1-2-6-17-27/h3-4,9-14H,1-2,5-8,15-17H2,(H,25,28)(H,26,29).
What are the key properties of N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(2-chlorophenyl)oxamide?
N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(2-chlorophenyl)oxamide has a molecular weight of 413.95 g/mol, XLogP of 4.41, 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'-(2-chlorophenyl)oxamide is sourced from PubChem (CID 16891953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).