(2S)-2-amino-N-[(2R,4R)-1-benzyl-2-methylpiperidin-4-yl]-N-methyl-3-phenylpropanamide

C23H31N3O — CID 124693760

IUPAC(2S)-2-amino-N-[(2R,4R)-1-benzyl-2-methylpiperidin-4-yl]-N-methyl-3-phenylpropanamide
SMILESC[C@@H]1C[C@H](N(C)C(=O)[C@@H](N)Cc2ccccc2)CCN1Cc1ccccc1
InChIInChI=1S/C23H31N3O/c1-18-15-21(13-14-26(18)17-20-11-7-4-8-12-20)25(2)23(27)22(24)16-19-9-5-3-6-10-19/h3-12,18,21-22H,13-17,24H2,1-2H3/t18-,21-,22+/m1/s1
InChIKeyQRWVCWFJLBDUPE-QIJUGHKUSA-N
MW365.52 g/mol
LogP3.07
Rot. Bonds6

About (2S)-2-amino-N-[(2R,4R)-1-benzyl-2-methylpiperidin-4-yl]-N-methyl-3-phenylpropanamide

(2S)-2-amino-N-[(2R,4R)-1-benzyl-2-methylpiperidin-4-yl]-N-methyl-3-phenylpropanamide (PubChem CID 124693760) has the molecular formula C23H31N3O and a molecular weight of 365.52 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2R,4R)-1-benzyl-2-methylpiperidin-4-yl]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2R,4R)-1-benzyl-2-methylpiperidin-4-yl]-N-methyl-3-phenylpropanamide
PubChem CID124693760
Molecular FormulaC23H31N3O
Molecular Weight365.52 g/mol
Exact Mass365.25
IUPAC Name(2S)-2-amino-N-[(2R,4R)-1-benzyl-2-methylpiperidin-4-yl]-N-methyl-3-phenylpropanamide
SMILESC[C@@H]1C[C@H](N(C)C(=O)[C@@H](N)Cc2ccccc2)CCN1Cc1ccccc1
InChIInChI=1S/C23H31N3O/c1-18-15-21(13-14-26(18)17-20-11-7-4-8-12-20)25(2)23(27)22(24)16-19-9-5-3-6-10-19/h3-12,18,21-22H,13-17,24H2,1-2H3/t18-,21-,22+/m1/s1
InChIKeyQRWVCWFJLBDUPE-QIJUGHKUSA-N
XLogP3.07
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2R,4R)-1-benzyl-2-methylpiperidin-4-yl]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-amino-N-[(2R,4R)-1-benzyl-2-methylpiperidin-4-yl]-N-methyl-3-phenylpropanamide (CID 124693760) is (2S)-2-amino-N-[(2R,4R)-1-benzyl-2-methylpiperidin-4-yl]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2R,4R)-1-benzyl-2-methylpiperidin-4-yl]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[(2R,4R)-1-benzyl-2-methylpiperidin-4-yl]-N-methyl-3-phenylpropanamide is C[C@@H]1C[C@H](N(C)C(=O)[C@@H](N)Cc2ccccc2)CCN1Cc1ccccc1.
What is the InChIKey of (2S)-2-amino-N-[(2R,4R)-1-benzyl-2-methylpiperidin-4-yl]-N-methyl-3-phenylpropanamide?
The InChIKey is QRWVCWFJLBDUPE-QIJUGHKUSA-N. The full InChI is InChI=1S/C23H31N3O/c1-18-15-21(13-14-26(18)17-20-11-7-4-8-12-20)25(2)23(27)22(24)16-19-9-5-3-6-10-19/h3-12,18,21-22H,13-17,24H2,1-2H3/t18-,21-,22+/m1/s1.
What are the key properties of (2S)-2-amino-N-[(2R,4R)-1-benzyl-2-methylpiperidin-4-yl]-N-methyl-3-phenylpropanamide?
(2S)-2-amino-N-[(2R,4R)-1-benzyl-2-methylpiperidin-4-yl]-N-methyl-3-phenylpropanamide has a molecular weight of 365.52 g/mol, XLogP of 3.07, 6 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-methyl-3-phenylpropanamide is sourced from PubChem (CID 124693760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).