1-(azepan-1-yl)-3-[2-(3-chlorophenyl)benzimidazol-1-yl]propan-1-one

C22H24ClN3O — CID 17002094

IUPAC1-(azepan-1-yl)-3-[2-(3-chlorophenyl)benzimidazol-1-yl]propan-1-one
SMILESO=C(CCn1c(-c2cccc(Cl)c2)nc2ccccc21)N1CCCCCC1
InChIInChI=1S/C22H24ClN3O/c23-18-9-7-8-17(16-18)22-24-19-10-3-4-11-20(19)26(22)15-12-21(27)25-13-5-1-2-6-14-25/h3-4,7-11,16H,1-2,5-6,12-15H2
InChIKeyAZCSRWLFJBFVNY-UHFFFAOYSA-N
MW381.91 g/mol
LogP5.15
Rot. Bonds4

About 1-(azepan-1-yl)-3-[2-(3-chlorophenyl)benzimidazol-1-yl]propan-1-one

1-(azepan-1-yl)-3-[2-(3-chlorophenyl)benzimidazol-1-yl]propan-1-one (PubChem CID 17002094) has the molecular formula C22H24ClN3O and a molecular weight of 381.91 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-[2-(3-chlorophenyl)benzimidazol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-[2-(3-chlorophenyl)benzimidazol-1-yl]propan-1-one
PubChem CID17002094
Molecular FormulaC22H24ClN3O
Molecular Weight381.91 g/mol
Exact Mass381.16
IUPAC Name1-(azepan-1-yl)-3-[2-(3-chlorophenyl)benzimidazol-1-yl]propan-1-one
SMILESO=C(CCn1c(-c2cccc(Cl)c2)nc2ccccc21)N1CCCCCC1
InChIInChI=1S/C22H24ClN3O/c23-18-9-7-8-17(16-18)22-24-19-10-3-4-11-20(19)26(22)15-12-21(27)25-13-5-1-2-6-14-25/h3-4,7-11,16H,1-2,5-6,12-15H2
InChIKeyAZCSRWLFJBFVNY-UHFFFAOYSA-N
XLogP5.15
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.91
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-[2-(3-chlorophenyl)benzimidazol-1-yl]propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-3-[2-(3-chlorophenyl)benzimidazol-1-yl]propan-1-one (CID 17002094) is 1-(azepan-1-yl)-3-[2-(3-chlorophenyl)benzimidazol-1-yl]propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-3-[2-(3-chlorophenyl)benzimidazol-1-yl]propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-3-[2-(3-chlorophenyl)benzimidazol-1-yl]propan-1-one is O=C(CCn1c(-c2cccc(Cl)c2)nc2ccccc21)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-3-[2-(3-chlorophenyl)benzimidazol-1-yl]propan-1-one?
The InChIKey is AZCSRWLFJBFVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O/c23-18-9-7-8-17(16-18)22-24-19-10-3-4-11-20(19)26(22)15-12-21(27)25-13-5-1-2-6-14-25/h3-4,7-11,16H,1-2,5-6,12-15H2.
What are the key properties of 1-(azepan-1-yl)-3-[2-(3-chlorophenyl)benzimidazol-1-yl]propan-1-one?
1-(azepan-1-yl)-3-[2-(3-chlorophenyl)benzimidazol-1-yl]propan-1-one has a molecular weight of 381.91 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-[2-(3-chlorophenyl)benzimidazol-1-yl]propan-1-one is sourced from PubChem (CID 17002094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).