(2S)-2-amino-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride

C19H31ClN2O2 — CID 119765846

IUPAC(2S)-2-amino-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
SMILESCOc1ccc(CC2CCN(C(=O)[C@@H](N)C(C)(C)C)CC2)cc1.Cl
InChIInChI=1S/C19H30N2O2.ClH/c1-19(2,3)17(20)18(22)21-11-9-15(10-12-21)13-14-5-7-16(23-4)8-6-14;/h5-8,15,17H,9-13,20H2,1-4H3;1H/t17-;/m1./s1
InChIKeyQFQSSNZZXCKIMV-UNTBIKODSA-N
MW354.92 g/mol
LogP3.27
Rot. Bonds4

About (2S)-2-amino-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride

(2S)-2-amino-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride (PubChem CID 119765846) has the molecular formula C19H31ClN2O2 and a molecular weight of 354.92 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
PubChem CID119765846
Molecular FormulaC19H31ClN2O2
Molecular Weight354.92 g/mol
Exact Mass354.21
IUPAC Name(2S)-2-amino-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
SMILESCOc1ccc(CC2CCN(C(=O)[C@@H](N)C(C)(C)C)CC2)cc1.Cl
InChIInChI=1S/C19H30N2O2.ClH/c1-19(2,3)17(20)18(22)21-11-9-15(10-12-21)13-14-5-7-16(23-4)8-6-14;/h5-8,15,17H,9-13,20H2,1-4H3;1H/t17-;/m1./s1
InChIKeyQFQSSNZZXCKIMV-UNTBIKODSA-N
XLogP3.27
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.92
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride with MolForge

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Related Compounds

(2S)-2-amino-1-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-1-one;hydrochloride
CID 119671897
(2R)-2-amino-1-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 103928446
2-amino-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3-methylpentan-1-one;hydrochloride
CID 119765862
(2S)-2-amino-1-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 119769107
(2S)-2-amino-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one
CID 119313281
(2S)-2-amino-1-[4-(methoxymethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 119776125
4-[(4-tert-butylphenyl)methyl]-N-(4-methoxyphenyl)piperidine-1-carboxamide
CID 71958612
[2-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-2-oxoethyl] acetate
CID 46086832
(2-aminophenyl)-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]methanone;hydrochloride
CID 119945201
2-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]propanamide
CID 47091693
1-hydroxy-4-[(4-methoxyphenyl)methyl]piperidine
CID 122445485
2-amino-1-(4-benzylpiperidin-1-yl)-3-methylbutan-1-one;hydrochloride
CID 119262390

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride?
The IUPAC name of (2S)-2-amino-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride (CID 119765846) is (2S)-2-amino-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-amino-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride is COc1ccc(CC2CCN(C(=O)[C@@H](N)C(C)(C)C)CC2)cc1.Cl.
What is the InChIKey of (2S)-2-amino-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride?
The InChIKey is QFQSSNZZXCKIMV-UNTBIKODSA-N. The full InChI is InChI=1S/C19H30N2O2.ClH/c1-19(2,3)17(20)18(22)21-11-9-15(10-12-21)13-14-5-7-16(23-4)8-6-14;/h5-8,15,17H,9-13,20H2,1-4H3;1H/t17-;/m1./s1.
What are the key properties of (2S)-2-amino-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride?
(2S)-2-amino-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride has a molecular weight of 354.92 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride is sourced from PubChem (CID 119765846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).