1-[2-(4-methoxyphenyl)azepan-1-yl]-3-piperidin-4-ylbutan-1-one;hydrochloride

C22H35ClN2O2 — CID 119695966

IUPAC1-[2-(4-methoxyphenyl)azepan-1-yl]-3-piperidin-4-ylbutan-1-one;hydrochloride
SMILESCOc1ccc(C2CCCCCN2C(=O)CC(C)C2CCNCC2)cc1.Cl
InChIInChI=1S/C22H34N2O2.ClH/c1-17(18-11-13-23-14-12-18)16-22(25)24-15-5-3-4-6-21(24)19-7-9-20(26-2)10-8-19;/h7-10,17-18,21,23H,3-6,11-16H2,1-2H3;1H
InChIKeySREPLXTVSVVPJX-UHFFFAOYSA-N
MW394.99 g/mol
LogP4.59
Rot. Bonds5

About 1-[2-(4-methoxyphenyl)azepan-1-yl]-3-piperidin-4-ylbutan-1-one;hydrochloride

1-[2-(4-methoxyphenyl)azepan-1-yl]-3-piperidin-4-ylbutan-1-one;hydrochloride (PubChem CID 119695966) has the molecular formula C22H35ClN2O2 and a molecular weight of 394.99 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)azepan-1-yl]-3-piperidin-4-ylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)azepan-1-yl]-3-piperidin-4-ylbutan-1-one;hydrochloride
PubChem CID119695966
Molecular FormulaC22H35ClN2O2
Molecular Weight394.99 g/mol
Exact Mass394.24
IUPAC Name1-[2-(4-methoxyphenyl)azepan-1-yl]-3-piperidin-4-ylbutan-1-one;hydrochloride
SMILESCOc1ccc(C2CCCCCN2C(=O)CC(C)C2CCNCC2)cc1.Cl
InChIInChI=1S/C22H34N2O2.ClH/c1-17(18-11-13-23-14-12-18)16-22(25)24-15-5-3-4-6-21(24)19-7-9-20(26-2)10-8-19;/h7-10,17-18,21,23H,3-6,11-16H2,1-2H3;1H
InChIKeySREPLXTVSVVPJX-UHFFFAOYSA-N
XLogP4.59
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.99
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2-(4-methoxyphenyl)azepan-1-yl]-3-piperidin-4-ylbutan-1-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(3-methylphenyl)pyrrolidin-1-yl]-3-piperidin-4-ylbutan-1-one;hydrochloride
CID 119721910
1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-[methyl(propan-2-yl)amino]ethanone
CID 95042438
3-cyclopentyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 95575791
1-[2-(4-methoxyphenyl)azepan-1-yl]-4-(methylamino)butan-1-one
CID 119695939
methyl N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]carbamate
CID 95310586
7-amino-1-[2-(4-methoxyphenyl)azepan-1-yl]heptan-1-one
CID 119695933
3-(3,5-dimethoxyphenyl)-1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 31797364
3-[3-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 9462521
3-piperidin-4-yl-1-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119874118
2-(4-methoxyphenyl)piperidine-1-carboxamide
CID 69349219
methyl N-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-N-methylcarbamate
CID 94160238
2-(1-hydroxycyclohexyl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 111432185

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)azepan-1-yl]-3-piperidin-4-ylbutan-1-one;hydrochloride?
The IUPAC name of 1-[2-(4-methoxyphenyl)azepan-1-yl]-3-piperidin-4-ylbutan-1-one;hydrochloride (CID 119695966) is 1-[2-(4-methoxyphenyl)azepan-1-yl]-3-piperidin-4-ylbutan-1-one;hydrochloride.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)azepan-1-yl]-3-piperidin-4-ylbutan-1-one;hydrochloride?
The canonical SMILES for 1-[2-(4-methoxyphenyl)azepan-1-yl]-3-piperidin-4-ylbutan-1-one;hydrochloride is COc1ccc(C2CCCCCN2C(=O)CC(C)C2CCNCC2)cc1.Cl.
What is the InChIKey of 1-[2-(4-methoxyphenyl)azepan-1-yl]-3-piperidin-4-ylbutan-1-one;hydrochloride?
The InChIKey is SREPLXTVSVVPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O2.ClH/c1-17(18-11-13-23-14-12-18)16-22(25)24-15-5-3-4-6-21(24)19-7-9-20(26-2)10-8-19;/h7-10,17-18,21,23H,3-6,11-16H2,1-2H3;1H.
What are the key properties of 1-[2-(4-methoxyphenyl)azepan-1-yl]-3-piperidin-4-ylbutan-1-one;hydrochloride?
1-[2-(4-methoxyphenyl)azepan-1-yl]-3-piperidin-4-ylbutan-1-one;hydrochloride has a molecular weight of 394.99 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)azepan-1-yl]-3-piperidin-4-ylbutan-1-one;hydrochloride is sourced from PubChem (CID 119695966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).