1-(azepan-1-yl)-2-chloro-2-(6-methoxy-3-pyridinyl)ethanone

C14H19ClN2O2 — CID 114938447

IUPAC1-(azepan-1-yl)-2-chloro-2-(6-methoxy-3-pyridinyl)ethanone
SMILESCOc1ccc(C(Cl)C(=O)N2CCCCCC2)cn1
InChIInChI=1S/C14H19ClN2O2/c1-19-12-7-6-11(10-16-12)13(15)14(18)17-8-4-2-3-5-9-17/h6-7,10,13H,2-5,8-9H2,1H3
InChIKeyIIIRVKQLVYYTOE-UHFFFAOYSA-N
MW282.77 g/mol
LogP2.77
Rot. Bonds3

About 1-(azepan-1-yl)-2-chloro-2-(6-methoxy-3-pyridinyl)ethanone

1-(azepan-1-yl)-2-chloro-2-(6-methoxy-3-pyridinyl)ethanone (PubChem CID 114938447) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-chloro-2-(6-methoxy-3-pyridinyl)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-chloro-2-(6-methoxy-3-pyridinyl)ethanone
PubChem CID114938447
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Name1-(azepan-1-yl)-2-chloro-2-(6-methoxy-3-pyridinyl)ethanone
SMILESCOc1ccc(C(Cl)C(=O)N2CCCCCC2)cn1
InChIInChI=1S/C14H19ClN2O2/c1-19-12-7-6-11(10-16-12)13(15)14(18)17-8-4-2-3-5-9-17/h6-7,10,13H,2-5,8-9H2,1H3
InChIKeyIIIRVKQLVYYTOE-UHFFFAOYSA-N
XLogP2.77
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-2-(4-methoxyphenyl)-1-piperidin-1-ylethanone
CID 55048012
2-chloro-2-(4-chlorophenyl)-1-piperidin-1-ylethanone
CID 55047963
[1-(azepan-1-yl)-1-oxopropan-2-yl] 6-methoxypyridine-3-carboxylate
CID 55443839
2-chloro-2-(4-ethylphenyl)-1-piperidin-1-ylethanone
CID 62224274
2-chloro-2-(4-propoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 62496445
(6-methoxy-3-pyridinyl) piperidine-1-carboxylate
CID 176955867
2-chloro-2-(3-fluoro-4-methoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 65101013
2-chloro-2-(1-methylpyrazol-4-yl)-1-piperidin-1-ylethanone
CID 62224276
2-chloro-2-(3,4-dimethylphenyl)-1-pyrrolidin-1-ylethanone
CID 55047866
2-chloro-1-pyrrolidin-1-yl-2-[4-(trifluoromethylsulfanyl)phenyl]ethanone
CID 62224994
2-chloro-1-pyrrolidin-1-yl-2-(2,4,6-trimethoxyphenyl)ethanone
CID 62224814
2-(cyclohexylamino)-2-(6-methoxy-3-pyridinyl)acetamide
CID 114937363

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-chloro-2-(6-methoxy-3-pyridinyl)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-chloro-2-(6-methoxy-3-pyridinyl)ethanone (CID 114938447) is 1-(azepan-1-yl)-2-chloro-2-(6-methoxy-3-pyridinyl)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-chloro-2-(6-methoxy-3-pyridinyl)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-chloro-2-(6-methoxy-3-pyridinyl)ethanone is COc1ccc(C(Cl)C(=O)N2CCCCCC2)cn1.
What is the InChIKey of 1-(azepan-1-yl)-2-chloro-2-(6-methoxy-3-pyridinyl)ethanone?
The InChIKey is IIIRVKQLVYYTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-19-12-7-6-11(10-16-12)13(15)14(18)17-8-4-2-3-5-9-17/h6-7,10,13H,2-5,8-9H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-chloro-2-(6-methoxy-3-pyridinyl)ethanone?
1-(azepan-1-yl)-2-chloro-2-(6-methoxy-3-pyridinyl)ethanone has a molecular weight of 282.77 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-chloro-2-(6-methoxy-3-pyridinyl)ethanone is sourced from PubChem (CID 114938447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).