(2S)-2-amino-N-[(2R,4R)-1-benzyl-2-methylpiperidin-4-yl]-N-methylbutanamide

C18H29N3O — CID 124604392

IUPAC(2S)-2-amino-N-[(2R,4R)-1-benzyl-2-methylpiperidin-4-yl]-N-methylbutanamide
SMILESCC[C@H](N)C(=O)N(C)[C@@H]1CCN(Cc2ccccc2)[C@H](C)C1
InChIInChI=1S/C18H29N3O/c1-4-17(19)18(22)20(3)16-10-11-21(14(2)12-16)13-15-8-6-5-7-9-15/h5-9,14,16-17H,4,10-13,19H2,1-3H3/t14-,16-,17+/m1/s1
InChIKeyQRRWXWAACIJVDL-OIISXLGYSA-N
MW303.45 g/mol
LogP2.24
Rot. Bonds5

About (2S)-2-amino-N-[(2R,4R)-1-benzyl-2-methylpiperidin-4-yl]-N-methylbutanamide

(2S)-2-amino-N-[(2R,4R)-1-benzyl-2-methylpiperidin-4-yl]-N-methylbutanamide (PubChem CID 124604392) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2R,4R)-1-benzyl-2-methylpiperidin-4-yl]-N-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2R,4R)-1-benzyl-2-methylpiperidin-4-yl]-N-methylbutanamide
PubChem CID124604392
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name(2S)-2-amino-N-[(2R,4R)-1-benzyl-2-methylpiperidin-4-yl]-N-methylbutanamide
SMILESCC[C@H](N)C(=O)N(C)[C@@H]1CCN(Cc2ccccc2)[C@H](C)C1
InChIInChI=1S/C18H29N3O/c1-4-17(19)18(22)20(3)16-10-11-21(14(2)12-16)13-15-8-6-5-7-9-15/h5-9,14,16-17H,4,10-13,19H2,1-3H3/t14-,16-,17+/m1/s1
InChIKeyQRRWXWAACIJVDL-OIISXLGYSA-N
XLogP2.24
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[(2R,4R)-1-benzyl-2-methylpiperidin-4-yl]-N-methyl-3-phenylpropanamide
CID 124693760
(2S)-2-amino-N-[(2R,4S)-1-benzyl-2-methylpiperidin-4-yl]-N,3,3-trimethylbutanamide
CID 124691163
3-amino-N-(1-benzyl-2-methylpiperidin-4-yl)-N-methyl-2-phenylpropanamide;dihydrochloride
CID 119883047
(3S)-3-amino-N-[(2R,4S)-1-benzyl-2-methylpiperidin-4-yl]-N-methyl-3-phenylpropanamide
CID 125120935
2-amino-N-(1-benzyl-2-methylpiperidin-4-yl)-N,2-dimethylpropanamide;dihydrochloride
CID 119883039
1-amino-N-(1-benzyl-2-methylpiperidin-4-yl)-N-methylcyclopropane-1-carboxamide
CID 119883030
3-amino-N-(1-benzyl-2-methylpiperidin-4-yl)-N-methylcyclopentane-1-carboxamide;dihydrochloride
CID 119883053
N-[2-[[(2R,4R)-1-benzyl-2-methylpiperidin-4-yl]-methylamino]-2-oxoethyl]cyclopropanecarboxamide
CID 95632729
(2S)-3-[(1-benzyl-2-methylpiperidin-4-yl)-methylamino]propane-1,2-diol
CID 126841736
1-[(2S,4S)-1-benzyl-2-methylpiperidin-4-yl]-1-methyl-3-pyridin-4-ylurea
CID 95632987
5-amino-N-(1-benzyl-2-methylpiperidin-4-yl)-N,2-dimethylbenzamide
CID 120646621
1-[(2R,4R)-1-benzyl-2-methylpiperidin-4-yl]-1-methyl-3-(3-methyl-1,2-oxazol-5-yl)urea
CID 95632992

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2R,4R)-1-benzyl-2-methylpiperidin-4-yl]-N-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(2R,4R)-1-benzyl-2-methylpiperidin-4-yl]-N-methylbutanamide (CID 124604392) is (2S)-2-amino-N-[(2R,4R)-1-benzyl-2-methylpiperidin-4-yl]-N-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2R,4R)-1-benzyl-2-methylpiperidin-4-yl]-N-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(2R,4R)-1-benzyl-2-methylpiperidin-4-yl]-N-methylbutanamide is CC[C@H](N)C(=O)N(C)[C@@H]1CCN(Cc2ccccc2)[C@H](C)C1.
What is the InChIKey of (2S)-2-amino-N-[(2R,4R)-1-benzyl-2-methylpiperidin-4-yl]-N-methylbutanamide?
The InChIKey is QRRWXWAACIJVDL-OIISXLGYSA-N. The full InChI is InChI=1S/C18H29N3O/c1-4-17(19)18(22)20(3)16-10-11-21(14(2)12-16)13-15-8-6-5-7-9-15/h5-9,14,16-17H,4,10-13,19H2,1-3H3/t14-,16-,17+/m1/s1.
What are the key properties of (2S)-2-amino-N-[(2R,4R)-1-benzyl-2-methylpiperidin-4-yl]-N-methylbutanamide?
(2S)-2-amino-N-[(2R,4R)-1-benzyl-2-methylpiperidin-4-yl]-N-methylbutanamide has a molecular weight of 303.45 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2R,4R)-1-benzyl-2-methylpiperidin-4-yl]-N-methylbutanamide is sourced from PubChem (CID 124604392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).