[2-(3-methylphenyl)azepan-1-yl]-piperidin-3-ylmethanone;hydrochloride

C19H29ClN2O — CID 119328737

IUPAC[2-(3-methylphenyl)azepan-1-yl]-piperidin-3-ylmethanone;hydrochloride
SMILESCc1cccc(C2CCCCCN2C(=O)C2CCCNC2)c1.Cl
InChIInChI=1S/C19H28N2O.ClH/c1-15-7-5-8-16(13-15)18-10-3-2-4-12-21(18)19(22)17-9-6-11-20-14-17;/h5,7-8,13,17-18,20H,2-4,6,9-12,14H2,1H3;1H
InChIKeyQKZLXXFEJBFDMG-UHFFFAOYSA-N
MW336.91 g/mol
LogP3.86
Rot. Bonds2

About [2-(3-methylphenyl)azepan-1-yl]-piperidin-3-ylmethanone;hydrochloride

[2-(3-methylphenyl)azepan-1-yl]-piperidin-3-ylmethanone;hydrochloride (PubChem CID 119328737) has the molecular formula C19H29ClN2O and a molecular weight of 336.91 g/mol. Its IUPAC name is [2-(3-methylphenyl)azepan-1-yl]-piperidin-3-ylmethanone;hydrochloride.

Molecular Properties

Compound Name[2-(3-methylphenyl)azepan-1-yl]-piperidin-3-ylmethanone;hydrochloride
PubChem CID119328737
Molecular FormulaC19H29ClN2O
Molecular Weight336.91 g/mol
Exact Mass336.20
IUPAC Name[2-(3-methylphenyl)azepan-1-yl]-piperidin-3-ylmethanone;hydrochloride
SMILESCc1cccc(C2CCCCCN2C(=O)C2CCCNC2)c1.Cl
InChIInChI=1S/C19H28N2O.ClH/c1-15-7-5-8-16(13-15)18-10-3-2-4-12-21(18)19(22)17-9-6-11-20-14-17;/h5,7-8,13,17-18,20H,2-4,6,9-12,14H2,1H3;1H
InChIKeyQKZLXXFEJBFDMG-UHFFFAOYSA-N
XLogP3.86
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.91
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(3-methylphenyl)azepan-1-yl]-morpholin-2-ylmethanone;hydrochloride
CID 119792784
[2-(3-bromophenyl)pyrrolidin-1-yl]-[(3S)-piperidin-3-yl]methanone
CID 81128440
[2-(3-methylphenyl)azepan-1-yl]-morpholin-2-ylmethanone
CID 119792785
(2-phenylazepan-1-yl)-pyrrolidin-3-ylmethanone
CID 119737819
[2-(3-methoxyphenyl)pyrrolidin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride
CID 119700020
[2-(3-bromophenyl)pyrrolidin-1-yl]-pyrrolidin-3-ylmethanone
CID 63007252
[2-(3-fluorophenyl)pyrrolidin-1-yl]-pyrrolidin-3-ylmethanone
CID 119721878
[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-piperidin-3-ylmethanone;hydrochloride
CID 119288433
2-(3-methylphenyl)-N-propan-2-ylazepane-1-carboxamide
CID 53013135
[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-piperidin-3-ylmethanone
CID 119333493
[2-(4-bromophenyl)pyrrolidin-1-yl]-piperidin-3-ylmethanone
CID 119299890
[(2R)-1,4-dioxan-2-yl]-[(2R)-2-(3-methylphenyl)azepan-1-yl]methanone
CID 95629661

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylphenyl)azepan-1-yl]-piperidin-3-ylmethanone;hydrochloride?
The IUPAC name of [2-(3-methylphenyl)azepan-1-yl]-piperidin-3-ylmethanone;hydrochloride (CID 119328737) is [2-(3-methylphenyl)azepan-1-yl]-piperidin-3-ylmethanone;hydrochloride.
What is the SMILES notation for [2-(3-methylphenyl)azepan-1-yl]-piperidin-3-ylmethanone;hydrochloride?
The canonical SMILES for [2-(3-methylphenyl)azepan-1-yl]-piperidin-3-ylmethanone;hydrochloride is Cc1cccc(C2CCCCCN2C(=O)C2CCCNC2)c1.Cl.
What is the InChIKey of [2-(3-methylphenyl)azepan-1-yl]-piperidin-3-ylmethanone;hydrochloride?
The InChIKey is QKZLXXFEJBFDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O.ClH/c1-15-7-5-8-16(13-15)18-10-3-2-4-12-21(18)19(22)17-9-6-11-20-14-17;/h5,7-8,13,17-18,20H,2-4,6,9-12,14H2,1H3;1H.
What are the key properties of [2-(3-methylphenyl)azepan-1-yl]-piperidin-3-ylmethanone;hydrochloride?
[2-(3-methylphenyl)azepan-1-yl]-piperidin-3-ylmethanone;hydrochloride has a molecular weight of 336.91 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylphenyl)azepan-1-yl]-piperidin-3-ylmethanone;hydrochloride is sourced from PubChem (CID 119328737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).