3-[(1-benzylpiperidin-3-yl)amino]-2-methylbutanoic acid

C17H26N2O2 — CID 79396709

IUPAC3-[(1-benzylpiperidin-3-yl)amino]-2-methylbutanoic acid
SMILESCC(NC1CCCN(Cc2ccccc2)C1)C(C)C(=O)O
InChIInChI=1S/C17H26N2O2/c1-13(17(20)21)14(2)18-16-9-6-10-19(12-16)11-15-7-4-3-5-8-15/h3-5,7-8,13-14,16,18H,6,9-12H2,1-2H3,(H,20,21)
InChIKeyYPCJBKCBVQDJOD-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.35
Rot. Bonds6

About 3-[(1-benzylpiperidin-3-yl)amino]-2-methylbutanoic acid

3-[(1-benzylpiperidin-3-yl)amino]-2-methylbutanoic acid (PubChem CID 79396709) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 3-[(1-benzylpiperidin-3-yl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name3-[(1-benzylpiperidin-3-yl)amino]-2-methylbutanoic acid
PubChem CID79396709
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name3-[(1-benzylpiperidin-3-yl)amino]-2-methylbutanoic acid
SMILESCC(NC1CCCN(Cc2ccccc2)C1)C(C)C(=O)O
InChIInChI=1S/C17H26N2O2/c1-13(17(20)21)14(2)18-16-9-6-10-19(12-16)11-15-7-4-3-5-8-15/h3-5,7-8,13-14,16,18H,6,9-12H2,1-2H3,(H,20,21)
InChIKeyYPCJBKCBVQDJOD-UHFFFAOYSA-N
XLogP2.35
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1-benzylpiperidin-3-yl)amino]-N-methylpropanamide
CID 61464041
(2R)-2-[[(3S)-1-benzylpiperidin-3-yl]amino]propan-1-ol
CID 51697425
1-benzyl-N-butan-2-ylpiperidin-3-amine
CID 43145137
N-[(3S)-1-benzylpiperidin-3-yl]acetamide
CID 58526543
N-(1-benzylpiperidin-3-yl)-2-(propan-2-ylamino)acetamide
CID 64590485
1-(1-benzylpiperidin-3-yl)-3-cyclobutylurea
CID 115617829
(3R)-1-benzyl-N-methylpiperidin-3-amine;sulfane
CID 162106706
1-benzyl-N-(3-methyl-1-phenylbutyl)piperidin-3-amine
CID 113223834
1-benzyl-N-(4,4,4-trifluorobutan-2-yl)piperidin-3-amine
CID 103777389
(2S)-2-amino-N-(1-benzylpiperidin-3-yl)butanamide
CID 79022762
2-[[(3S)-1-benzylpiperidin-3-yl]amino]acetic acid
CID 66564975
3-amino-N-(1-benzylpiperidin-3-yl)butanamide;dihydrochloride
CID 119856024

Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzylpiperidin-3-yl)amino]-2-methylbutanoic acid?
The IUPAC name of 3-[(1-benzylpiperidin-3-yl)amino]-2-methylbutanoic acid (CID 79396709) is 3-[(1-benzylpiperidin-3-yl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 3-[(1-benzylpiperidin-3-yl)amino]-2-methylbutanoic acid?
The canonical SMILES for 3-[(1-benzylpiperidin-3-yl)amino]-2-methylbutanoic acid is CC(NC1CCCN(Cc2ccccc2)C1)C(C)C(=O)O.
What is the InChIKey of 3-[(1-benzylpiperidin-3-yl)amino]-2-methylbutanoic acid?
The InChIKey is YPCJBKCBVQDJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-13(17(20)21)14(2)18-16-9-6-10-19(12-16)11-15-7-4-3-5-8-15/h3-5,7-8,13-14,16,18H,6,9-12H2,1-2H3,(H,20,21).
What are the key properties of 3-[(1-benzylpiperidin-3-yl)amino]-2-methylbutanoic acid?
3-[(1-benzylpiperidin-3-yl)amino]-2-methylbutanoic acid has a molecular weight of 290.41 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzylpiperidin-3-yl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 79396709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).