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

C22H26ClN3O2 — CID 16891452

IUPACN-[2-[4-(azepan-1-yl)phenyl]ethyl]-N'-(2-chlorophenyl)oxamide
SMILESO=C(NCCc1ccc(N2CCCCCC2)cc1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C22H26ClN3O2/c23-19-7-3-4-8-20(19)25-22(28)21(27)24-14-13-17-9-11-18(12-10-17)26-15-5-1-2-6-16-26/h3-4,7-12H,1-2,5-6,13-16H2,(H,24,27)(H,25,28)
InChIKeyVNVFKBIOMYTDQC-UHFFFAOYSA-N
MW399.92 g/mol
LogP4.02
Rot. Bonds5

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

N-[2-[4-(azepan-1-yl)phenyl]ethyl]-N'-(2-chlorophenyl)oxamide (PubChem CID 16891452) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is N-[2-[4-(azepan-1-yl)phenyl]ethyl]-N'-(2-chlorophenyl)oxamide.

Molecular Properties

Compound NameN-[2-[4-(azepan-1-yl)phenyl]ethyl]-N'-(2-chlorophenyl)oxamide
PubChem CID16891452
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC NameN-[2-[4-(azepan-1-yl)phenyl]ethyl]-N'-(2-chlorophenyl)oxamide
SMILESO=C(NCCc1ccc(N2CCCCCC2)cc1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C22H26ClN3O2/c23-19-7-3-4-8-20(19)25-22(28)21(27)24-14-13-17-9-11-18(12-10-17)26-15-5-1-2-6-16-26/h3-4,7-12H,1-2,5-6,13-16H2,(H,24,27)(H,25,28)
InChIKeyVNVFKBIOMYTDQC-UHFFFAOYSA-N
XLogP4.02
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 54.02
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': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(2-chlorophenyl)oxamide
CID 16891953
N-[2-(4-chlorophenyl)ethyl]-N'-(4-piperidin-1-ylphenyl)oxamide
CID 108985822
N'-(2-fluorophenyl)-N-[3-(4-piperidin-1-ylphenyl)propyl]oxamide
CID 16892338
N'-(3-chloro-2-methylphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]oxamide
CID 16891358
N'-(3-chloro-2-methylphenyl)-N-[2-(4-morpholin-4-ylphenyl)ethyl]oxamide
CID 16891698
N-(2-chlorophenyl)-2-(4-pyrrolidin-1-ylphenyl)acetamide
CID 110649990
N'-(3-chlorophenyl)-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]oxamide
CID 16891562
N'-(2-chlorophenyl)-N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethyl]oxamide
CID 16837382
N'-(2-chlorophenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]oxamide
CID 42390241
2-(4-chlorophenyl)-N-[2-(4-piperidin-1-ylphenyl)ethyl]acetamide
CID 16890076
N'-(2-chlorophenyl)-N-(4-piperidin-1-ylphenyl)propanediamide
CID 108954901
N'-(2-methoxy-5-methylphenyl)-N-[2-(4-piperidin-1-ylphenyl)ethyl]oxamide
CID 16892238

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(azepan-1-yl)phenyl]ethyl]-N'-(2-chlorophenyl)oxamide?
The IUPAC name of N-[2-[4-(azepan-1-yl)phenyl]ethyl]-N'-(2-chlorophenyl)oxamide (CID 16891452) is N-[2-[4-(azepan-1-yl)phenyl]ethyl]-N'-(2-chlorophenyl)oxamide.
What is the SMILES notation for N-[2-[4-(azepan-1-yl)phenyl]ethyl]-N'-(2-chlorophenyl)oxamide?
The canonical SMILES for N-[2-[4-(azepan-1-yl)phenyl]ethyl]-N'-(2-chlorophenyl)oxamide is O=C(NCCc1ccc(N2CCCCCC2)cc1)C(=O)Nc1ccccc1Cl.
What is the InChIKey of N-[2-[4-(azepan-1-yl)phenyl]ethyl]-N'-(2-chlorophenyl)oxamide?
The InChIKey is VNVFKBIOMYTDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2/c23-19-7-3-4-8-20(19)25-22(28)21(27)24-14-13-17-9-11-18(12-10-17)26-15-5-1-2-6-16-26/h3-4,7-12H,1-2,5-6,13-16H2,(H,24,27)(H,25,28).
What are the key properties of N-[2-[4-(azepan-1-yl)phenyl]ethyl]-N'-(2-chlorophenyl)oxamide?
N-[2-[4-(azepan-1-yl)phenyl]ethyl]-N'-(2-chlorophenyl)oxamide has a molecular weight of 399.92 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(azepan-1-yl)phenyl]ethyl]-N'-(2-chlorophenyl)oxamide is sourced from PubChem (CID 16891452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).