4-amino-3-methoxy-1-[2-(4-methylphenyl)piperidin-1-yl]butan-1-one;hydrochloride

C17H27ClN2O2 — CID 120592293

IUPAC4-amino-3-methoxy-1-[2-(4-methylphenyl)piperidin-1-yl]butan-1-one;hydrochloride
SMILESCOC(CN)CC(=O)N1CCCCC1c1ccc(C)cc1.Cl
InChIInChI=1S/C17H26N2O2.ClH/c1-13-6-8-14(9-7-13)16-5-3-4-10-19(16)17(20)11-15(12-18)21-2;/h6-9,15-16H,3-5,10-12,18H2,1-2H3;1H
InChIKeyWKGDRQUBOYZUMB-UHFFFAOYSA-N
MW326.87 g/mol
LogP2.83
Rot. Bonds5

About 4-amino-3-methoxy-1-[2-(4-methylphenyl)piperidin-1-yl]butan-1-one;hydrochloride

4-amino-3-methoxy-1-[2-(4-methylphenyl)piperidin-1-yl]butan-1-one;hydrochloride (PubChem CID 120592293) has the molecular formula C17H27ClN2O2 and a molecular weight of 326.87 g/mol. Its IUPAC name is 4-amino-3-methoxy-1-[2-(4-methylphenyl)piperidin-1-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name4-amino-3-methoxy-1-[2-(4-methylphenyl)piperidin-1-yl]butan-1-one;hydrochloride
PubChem CID120592293
Molecular FormulaC17H27ClN2O2
Molecular Weight326.87 g/mol
Exact Mass326.18
IUPAC Name4-amino-3-methoxy-1-[2-(4-methylphenyl)piperidin-1-yl]butan-1-one;hydrochloride
SMILESCOC(CN)CC(=O)N1CCCCC1c1ccc(C)cc1.Cl
InChIInChI=1S/C17H26N2O2.ClH/c1-13-6-8-14(9-7-13)16-5-3-4-10-19(16)17(20)11-15(12-18)21-2;/h6-9,15-16H,3-5,10-12,18H2,1-2H3;1H
InChIKeyWKGDRQUBOYZUMB-UHFFFAOYSA-N
XLogP2.83
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.87
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-3-methoxy-1-[2-(4-methylphenyl)piperidin-1-yl]butan-1-one
CID 120592294
(3S)-4-amino-1-[(2S)-2-(4-fluorophenyl)piperidin-1-yl]-3-methoxybutan-1-one
CID 125120184
4-amino-3-methoxy-1-[2-(3-methylphenyl)azepan-1-yl]butan-1-one
CID 120592694
4-amino-3-methoxy-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 120597000
3-amino-1-[2-(4-methylphenyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119704820
2-(4-methylphenyl)piperidine-1-carboxylic acid
CID 142773311
4-amino-1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-3-methoxybutan-1-one
CID 120593188
4-amino-1-(2-cyclopentylpyrrolidin-1-yl)-3-methoxybutan-1-one;hydrochloride
CID 120589943
1-[2-(4-methylphenyl)piperidin-1-yl]ethanone
CID 127352065
3-amino-2-methyl-1-[2-(4-methylphenyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 120500863
4-amino-3-methoxy-1-(3-phenylthiomorpholin-4-yl)butan-1-one;hydrochloride
CID 120588087
4-amino-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-methoxybutan-1-one
CID 120587380

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methoxy-1-[2-(4-methylphenyl)piperidin-1-yl]butan-1-one;hydrochloride?
The IUPAC name of 4-amino-3-methoxy-1-[2-(4-methylphenyl)piperidin-1-yl]butan-1-one;hydrochloride (CID 120592293) is 4-amino-3-methoxy-1-[2-(4-methylphenyl)piperidin-1-yl]butan-1-one;hydrochloride.
What is the SMILES notation for 4-amino-3-methoxy-1-[2-(4-methylphenyl)piperidin-1-yl]butan-1-one;hydrochloride?
The canonical SMILES for 4-amino-3-methoxy-1-[2-(4-methylphenyl)piperidin-1-yl]butan-1-one;hydrochloride is COC(CN)CC(=O)N1CCCCC1c1ccc(C)cc1.Cl.
What is the InChIKey of 4-amino-3-methoxy-1-[2-(4-methylphenyl)piperidin-1-yl]butan-1-one;hydrochloride?
The InChIKey is WKGDRQUBOYZUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2.ClH/c1-13-6-8-14(9-7-13)16-5-3-4-10-19(16)17(20)11-15(12-18)21-2;/h6-9,15-16H,3-5,10-12,18H2,1-2H3;1H.
What are the key properties of 4-amino-3-methoxy-1-[2-(4-methylphenyl)piperidin-1-yl]butan-1-one;hydrochloride?
4-amino-3-methoxy-1-[2-(4-methylphenyl)piperidin-1-yl]butan-1-one;hydrochloride has a molecular weight of 326.87 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methoxy-1-[2-(4-methylphenyl)piperidin-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 120592293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).