(2S)-2-amino-1-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-1-one;hydrochloride

C18H29ClN2O — CID 119671897

IUPAC(2S)-2-amino-1-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-1-one;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)N1CCC(Cc2ccccc2)CC1.Cl
InChIInChI=1S/C18H28N2O.ClH/c1-18(2,3)16(19)17(21)20-11-9-15(10-12-20)13-14-7-5-4-6-8-14;/h4-8,15-16H,9-13,19H2,1-3H3;1H/t16-;/m1./s1
InChIKeyQGSKRMMSUNFCGW-PKLMIRHRSA-N
MW324.90 g/mol
LogP3.26
Rot. Bonds3

About (2S)-2-amino-1-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-1-one;hydrochloride

(2S)-2-amino-1-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-1-one;hydrochloride (PubChem CID 119671897) has the molecular formula C18H29ClN2O and a molecular weight of 324.90 g/mol. Its IUPAC name is (2S)-2-amino-1-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-1-one;hydrochloride
PubChem CID119671897
Molecular FormulaC18H29ClN2O
Molecular Weight324.90 g/mol
Exact Mass324.20
IUPAC Name(2S)-2-amino-1-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-1-one;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)N1CCC(Cc2ccccc2)CC1.Cl
InChIInChI=1S/C18H28N2O.ClH/c1-18(2,3)16(19)17(21)20-11-9-15(10-12-20)13-14-7-5-4-6-8-14;/h4-8,15-16H,9-13,19H2,1-3H3;1H/t16-;/m1./s1
InChIKeyQGSKRMMSUNFCGW-PKLMIRHRSA-N
XLogP3.26
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.90
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-amino-1-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 103928446
2-amino-1-(4-benzylpiperidin-1-yl)-3-methylbutan-1-one;hydrochloride
CID 119262390
(2S)-2-amino-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 119765846
(2S)-2-amino-1-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 119769107
(2S)-2-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one
CID 119896976
(2S)-2-amino-3,3-dimethyl-1-[4-(N-methylanilino)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119900202
(2S)-2-amino-1-[4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]piperidin-1-yl]propan-1-one
CID 72839247
2-amino-1-(4-benzylpiperidin-1-yl)-2-cyclopropylpropan-1-one
CID 60866270
(2S)-2-amino-1-(4-benzylpiperidin-1-yl)hexan-1-one
CID 103830858
1-(4-benzylpiperidin-1-yl)-2-bromobutan-1-one
CID 25219771
4-amino-1-(4-benzylpiperidin-1-yl)pentan-1-one;hydrochloride
CID 120558672
2-amino-1-(4-anilinopiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 77309770

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-1-one;hydrochloride?
The IUPAC name of (2S)-2-amino-1-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-1-one;hydrochloride (CID 119671897) is (2S)-2-amino-1-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-amino-1-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-amino-1-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-1-one;hydrochloride is CC(C)(C)[C@H](N)C(=O)N1CCC(Cc2ccccc2)CC1.Cl.
What is the InChIKey of (2S)-2-amino-1-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-1-one;hydrochloride?
The InChIKey is QGSKRMMSUNFCGW-PKLMIRHRSA-N. The full InChI is InChI=1S/C18H28N2O.ClH/c1-18(2,3)16(19)17(21)20-11-9-15(10-12-20)13-14-7-5-4-6-8-14;/h4-8,15-16H,9-13,19H2,1-3H3;1H/t16-;/m1./s1.
What are the key properties of (2S)-2-amino-1-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-1-one;hydrochloride?
(2S)-2-amino-1-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-1-one;hydrochloride has a molecular weight of 324.90 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-1-one;hydrochloride is sourced from PubChem (CID 119671897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).