2-chloro-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone

C15H20ClNO2 — CID 54592454

IUPAC2-chloro-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone
SMILESCOc1ccc(C2CCCCCN2C(=O)CCl)cc1
InChIInChI=1S/C15H20ClNO2/c1-19-13-8-6-12(7-9-13)14-5-3-2-4-10-17(14)15(18)11-16/h6-9,14H,2-5,10-11H2,1H3
InChIKeyVNVKUURVYHIZFX-UHFFFAOYSA-N
MW281.78 g/mol
LogP3.38
Rot. Bonds3

About 2-chloro-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone

2-chloro-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone (PubChem CID 54592454) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is 2-chloro-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone
PubChem CID54592454
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name2-chloro-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone
SMILESCOc1ccc(C2CCCCCN2C(=O)CCl)cc1
InChIInChI=1S/C15H20ClNO2/c1-19-13-8-6-12(7-9-13)14-5-3-2-4-10-17(14)15(18)11-16/h6-9,14H,2-5,10-11H2,1H3
InChIKeyVNVKUURVYHIZFX-UHFFFAOYSA-N
XLogP3.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone (CID 54592454) is 2-chloro-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone is COc1ccc(C2CCCCCN2C(=O)CCl)cc1.
What is the InChIKey of 2-chloro-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone?
The InChIKey is VNVKUURVYHIZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-19-13-8-6-12(7-9-13)14-5-3-2-4-10-17(14)15(18)11-16/h6-9,14H,2-5,10-11H2,1H3.
What are the key properties of 2-chloro-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone?
2-chloro-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone has a molecular weight of 281.78 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone is sourced from PubChem (CID 54592454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).