[3-(4-chlorophenyl)azepan-1-yl]-(2-methylphenyl)methanone

C20H22ClNO — CID 121146469

IUPAC[3-(4-chlorophenyl)azepan-1-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1CCCCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H22ClNO/c1-15-6-2-3-8-19(15)20(23)22-13-5-4-7-17(14-22)16-9-11-18(21)12-10-16/h2-3,6,8-12,17H,4-5,7,13-14H2,1H3
InChIKeyHISXICSSFZYTPH-UHFFFAOYSA-N
MW327.86 g/mol
LogP5.06
Rot. Bonds2

About [3-(4-chlorophenyl)azepan-1-yl]-(2-methylphenyl)methanone

[3-(4-chlorophenyl)azepan-1-yl]-(2-methylphenyl)methanone (PubChem CID 121146469) has the molecular formula C20H22ClNO and a molecular weight of 327.86 g/mol. Its IUPAC name is [3-(4-chlorophenyl)azepan-1-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)azepan-1-yl]-(2-methylphenyl)methanone
PubChem CID121146469
Molecular FormulaC20H22ClNO
Molecular Weight327.86 g/mol
Exact Mass327.14
IUPAC Name[3-(4-chlorophenyl)azepan-1-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1CCCCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H22ClNO/c1-15-6-2-3-8-19(15)20(23)22-13-5-4-7-17(14-22)16-9-11-18(21)12-10-16/h2-3,6,8-12,17H,4-5,7,13-14H2,1H3
InChIKeyHISXICSSFZYTPH-UHFFFAOYSA-N
XLogP5.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.86
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[3-(4-methoxyphenyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 121146942
(2-bromophenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone
CID 121146494
[3-(4-chlorophenyl)azepan-1-yl]-(2-nitrophenyl)methanone
CID 121146504
(4-chlorophenyl)-[1-(2-methylbenzoyl)piperidin-3-yl]methanone
CID 110289382
[3-(4-chlorophenyl)azepan-1-yl]-(2,4-dichlorophenyl)methanone
CID 121146499
[3-(4-chlorophenyl)azepan-1-yl]-(3,5-dimethylphenyl)methanone
CID 121146472
(2,4-dichlorophenyl)-(3-phenylazepan-1-yl)methanone
CID 121130881
(5-chloro-2-methoxyphenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone
CID 121146503
(2-fluorophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 90608763
[3-(4-chlorophenyl)azepan-1-yl]-(2,4-difluorophenyl)methanone
CID 121146583
azepan-1-yl-(2-methylphenyl)methanone
CID 4616576
(3S)-3-(4-chlorophenyl)-N-propan-2-ylazepane-1-carboxamide
CID 99876758

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)azepan-1-yl]-(2-methylphenyl)methanone?
The IUPAC name of [3-(4-chlorophenyl)azepan-1-yl]-(2-methylphenyl)methanone (CID 121146469) is [3-(4-chlorophenyl)azepan-1-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [3-(4-chlorophenyl)azepan-1-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [3-(4-chlorophenyl)azepan-1-yl]-(2-methylphenyl)methanone is Cc1ccccc1C(=O)N1CCCCC(c2ccc(Cl)cc2)C1.
What is the InChIKey of [3-(4-chlorophenyl)azepan-1-yl]-(2-methylphenyl)methanone?
The InChIKey is HISXICSSFZYTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO/c1-15-6-2-3-8-19(15)20(23)22-13-5-4-7-17(14-22)16-9-11-18(21)12-10-16/h2-3,6,8-12,17H,4-5,7,13-14H2,1H3.
What are the key properties of [3-(4-chlorophenyl)azepan-1-yl]-(2-methylphenyl)methanone?
[3-(4-chlorophenyl)azepan-1-yl]-(2-methylphenyl)methanone has a molecular weight of 327.86 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)azepan-1-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 121146469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).