[3-(4-chlorophenyl)azepan-1-yl]-(3,5-dimethylphenyl)methanone

C21H24ClNO — CID 121146472

IUPAC[3-(4-chlorophenyl)azepan-1-yl]-(3,5-dimethylphenyl)methanone
SMILESCc1cc(C)cc(C(=O)N2CCCCC(c3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C21H24ClNO/c1-15-11-16(2)13-19(12-15)21(24)23-10-4-3-5-18(14-23)17-6-8-20(22)9-7-17/h6-9,11-13,18H,3-5,10,14H2,1-2H3
InChIKeyJGZCUSOYNHFOAC-UHFFFAOYSA-N
MW341.88 g/mol
LogP5.37
Rot. Bonds2

About [3-(4-chlorophenyl)azepan-1-yl]-(3,5-dimethylphenyl)methanone

[3-(4-chlorophenyl)azepan-1-yl]-(3,5-dimethylphenyl)methanone (PubChem CID 121146472) has the molecular formula C21H24ClNO and a molecular weight of 341.88 g/mol. Its IUPAC name is [3-(4-chlorophenyl)azepan-1-yl]-(3,5-dimethylphenyl)methanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)azepan-1-yl]-(3,5-dimethylphenyl)methanone
PubChem CID121146472
Molecular FormulaC21H24ClNO
Molecular Weight341.88 g/mol
Exact Mass341.15
IUPAC Name[3-(4-chlorophenyl)azepan-1-yl]-(3,5-dimethylphenyl)methanone
SMILESCc1cc(C)cc(C(=O)N2CCCCC(c3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C21H24ClNO/c1-15-11-16(2)13-19(12-15)21(24)23-10-4-3-5-18(14-23)17-6-8-20(22)9-7-17/h6-9,11-13,18H,3-5,10,14H2,1-2H3
InChIKeyJGZCUSOYNHFOAC-UHFFFAOYSA-N
XLogP5.37
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.88
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3-bromophenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone
CID 121146495
[3-(4-chlorophenyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 121146469
4-[3-(4-chlorophenyl)azepane-1-carbonyl]-1H-pyridin-2-one
CID 121146702
[3-(4-chlorophenyl)azepan-1-yl]-(2,4-dichlorophenyl)methanone
CID 121146499
[3-(4-chlorophenyl)azepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 121146514
[3-(4-fluorophenyl)azepan-1-yl]-(3-methylphenyl)methanone
CID 90608748
(5-chloro-2-methoxyphenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone
CID 121146503
[3-(4-chlorophenyl)azepan-1-yl]-(2,4-difluorophenyl)methanone
CID 121146583
(3S)-3-(4-chlorophenyl)-N-propan-2-ylazepane-1-carboxamide
CID 99876758
[3-(4-chlorophenyl)azepan-1-yl]-[3-(trifluoromethoxy)phenyl]methanone
CID 121146689
1,3-benzothiazol-6-yl-[3-(4-chlorophenyl)azepan-1-yl]methanone
CID 121146423
1-[4-[3-(4-chlorophenyl)azepane-1-carbonyl]piperidin-1-yl]ethanone
CID 121146440

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)azepan-1-yl]-(3,5-dimethylphenyl)methanone?
The IUPAC name of [3-(4-chlorophenyl)azepan-1-yl]-(3,5-dimethylphenyl)methanone (CID 121146472) is [3-(4-chlorophenyl)azepan-1-yl]-(3,5-dimethylphenyl)methanone.
What is the SMILES notation for [3-(4-chlorophenyl)azepan-1-yl]-(3,5-dimethylphenyl)methanone?
The canonical SMILES for [3-(4-chlorophenyl)azepan-1-yl]-(3,5-dimethylphenyl)methanone is Cc1cc(C)cc(C(=O)N2CCCCC(c3ccc(Cl)cc3)C2)c1.
What is the InChIKey of [3-(4-chlorophenyl)azepan-1-yl]-(3,5-dimethylphenyl)methanone?
The InChIKey is JGZCUSOYNHFOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO/c1-15-11-16(2)13-19(12-15)21(24)23-10-4-3-5-18(14-23)17-6-8-20(22)9-7-17/h6-9,11-13,18H,3-5,10,14H2,1-2H3.
What are the key properties of [3-(4-chlorophenyl)azepan-1-yl]-(3,5-dimethylphenyl)methanone?
[3-(4-chlorophenyl)azepan-1-yl]-(3,5-dimethylphenyl)methanone has a molecular weight of 341.88 g/mol, XLogP of 5.37, 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]-(3,5-dimethylphenyl)methanone is sourced from PubChem (CID 121146472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).