[1-(4-chlorophenyl)cyclopropyl]-[2-(hydroxymethyl)azepan-1-yl]methanone

C17H22ClNO2 — CID 116636296

IUPAC[1-(4-chlorophenyl)cyclopropyl]-[2-(hydroxymethyl)azepan-1-yl]methanone
SMILESO=C(N1CCCCCC1CO)C1(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H22ClNO2/c18-14-7-5-13(6-8-14)17(9-10-17)16(21)19-11-3-1-2-4-15(19)12-20/h5-8,15,20H,1-4,9-12H2
InChIKeyHLDXHYUKOWGUQU-UHFFFAOYSA-N
MW307.82 g/mol
LogP3.14
Rot. Bonds3

About [1-(4-chlorophenyl)cyclopropyl]-[2-(hydroxymethyl)azepan-1-yl]methanone

[1-(4-chlorophenyl)cyclopropyl]-[2-(hydroxymethyl)azepan-1-yl]methanone (PubChem CID 116636296) has the molecular formula C17H22ClNO2 and a molecular weight of 307.82 g/mol. Its IUPAC name is [1-(4-chlorophenyl)cyclopropyl]-[2-(hydroxymethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-chlorophenyl)cyclopropyl]-[2-(hydroxymethyl)azepan-1-yl]methanone
PubChem CID116636296
Molecular FormulaC17H22ClNO2
Molecular Weight307.82 g/mol
Exact Mass307.13
IUPAC Name[1-(4-chlorophenyl)cyclopropyl]-[2-(hydroxymethyl)azepan-1-yl]methanone
SMILESO=C(N1CCCCCC1CO)C1(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H22ClNO2/c18-14-7-5-13(6-8-14)17(9-10-17)16(21)19-11-3-1-2-4-15(19)12-20/h5-8,15,20H,1-4,9-12H2
InChIKeyHLDXHYUKOWGUQU-UHFFFAOYSA-N
XLogP3.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[1-(4-chlorophenyl)cyclopropyl]-[2-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 11695010
[2-(hydroxymethyl)piperidin-1-yl]-(1-phenylcyclobutyl)methanone
CID 43421113
[1-(4-aminophenyl)cyclopropyl]-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 115913231
1-(4-chlorophenyl)-N-[3-[(2R)-2-(hydroxymethyl)piperidin-1-yl]propyl]cyclopropane-1-carboxamide
CID 124754889
[2-(methylaminomethyl)piperidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 63249167
2-[(4-chlorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43421418
(2-ethylpiperidin-1-yl)-(1-phenylcyclobutyl)methanone
CID 110487740
[2-(bromomethyl)pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 80678065
1-[1-(4-chlorophenyl)cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid
CID 119355153
[(2S)-1-methylpiperidin-2-yl]methyl 1-(4-chlorophenyl)cyclohexane-1-carboxylate
CID 46213642
[2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8642134
2-(2,6-dichlorophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636222

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)cyclopropyl]-[2-(hydroxymethyl)azepan-1-yl]methanone?
The IUPAC name of [1-(4-chlorophenyl)cyclopropyl]-[2-(hydroxymethyl)azepan-1-yl]methanone (CID 116636296) is [1-(4-chlorophenyl)cyclopropyl]-[2-(hydroxymethyl)azepan-1-yl]methanone.
What is the SMILES notation for [1-(4-chlorophenyl)cyclopropyl]-[2-(hydroxymethyl)azepan-1-yl]methanone?
The canonical SMILES for [1-(4-chlorophenyl)cyclopropyl]-[2-(hydroxymethyl)azepan-1-yl]methanone is O=C(N1CCCCCC1CO)C1(c2ccc(Cl)cc2)CC1.
What is the InChIKey of [1-(4-chlorophenyl)cyclopropyl]-[2-(hydroxymethyl)azepan-1-yl]methanone?
The InChIKey is HLDXHYUKOWGUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO2/c18-14-7-5-13(6-8-14)17(9-10-17)16(21)19-11-3-1-2-4-15(19)12-20/h5-8,15,20H,1-4,9-12H2.
What are the key properties of [1-(4-chlorophenyl)cyclopropyl]-[2-(hydroxymethyl)azepan-1-yl]methanone?
[1-(4-chlorophenyl)cyclopropyl]-[2-(hydroxymethyl)azepan-1-yl]methanone has a molecular weight of 307.82 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)cyclopropyl]-[2-(hydroxymethyl)azepan-1-yl]methanone is sourced from PubChem (CID 116636296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).