3-[5-(benzylamino)-1-butan-2-ylpiperidin-3-yl]propanoic acid

C19H30N2O2 — CID 83993818

IUPAC3-[5-(benzylamino)-1-butan-2-ylpiperidin-3-yl]propanoic acid
SMILESCCC(C)N1CC(CCC(=O)O)CC(NCc2ccccc2)C1
InChIInChI=1S/C19H30N2O2/c1-3-15(2)21-13-17(9-10-19(22)23)11-18(14-21)20-12-16-7-5-4-6-8-16/h4-8,15,17-18,20H,3,9-14H2,1-2H3,(H,22,23)
InChIKeyXJULNAXUBAMNRN-UHFFFAOYSA-N
MW318.46 g/mol
LogP3.13
Rot. Bonds8

About 3-[5-(benzylamino)-1-butan-2-ylpiperidin-3-yl]propanoic acid

3-[5-(benzylamino)-1-butan-2-ylpiperidin-3-yl]propanoic acid (PubChem CID 83993818) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 3-[5-(benzylamino)-1-butan-2-ylpiperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(benzylamino)-1-butan-2-ylpiperidin-3-yl]propanoic acid
PubChem CID83993818
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Name3-[5-(benzylamino)-1-butan-2-ylpiperidin-3-yl]propanoic acid
SMILESCCC(C)N1CC(CCC(=O)O)CC(NCc2ccccc2)C1
InChIInChI=1S/C19H30N2O2/c1-3-15(2)21-13-17(9-10-19(22)23)11-18(14-21)20-12-16-7-5-4-6-8-16/h4-8,15,17-18,20H,3,9-14H2,1-2H3,(H,22,23)
InChIKeyXJULNAXUBAMNRN-UHFFFAOYSA-N
XLogP3.13
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-(benzylamino)-1-butan-2-ylpiperidin-3-yl]acetic acid
CID 83993816
1-[3-(benzylamino)-5-propylpiperidin-1-yl]-2-methylpropan-1-one
CID 83993753
N-benzyl-5-butyl-1-(1-cyclopropylethyl)piperidin-3-amine
CID 83993929
1-[5-(benzylamino)-1-propan-2-ylpiperidin-3-yl]propan-1-ol
CID 83993606
3-(benzylamino)-5-propylpiperidine-1-carboxamide
CID 83993642
2-[3-(benzylamino)-5-(2-hydroxyethyl)piperidin-1-yl]acetic acid
CID 83994006
3-[5-(methylamino)-1-propan-2-ylpiperidin-3-yl]propanoic acid
CID 83989667
2-[5-(benzylamino)-1-butanoylpiperidin-3-yl]acetic acid
CID 83993716
1-[3-(benzylamino)-5-(3-hydroxypropyl)piperidin-1-yl]butan-1-one
CID 83993717
3-[5-(2,2-difluoroethylamino)-1-propan-2-ylpiperidin-3-yl]propanoic acid
CID 83992910
N-benzyl-5-butyl-1-methylpiperidin-3-amine
CID 83993440
2-[3-(benzylamino)-5-(2,2-dimethylpropyl)piperidin-1-yl]acetic acid
CID 83994003

Frequently Asked Questions

What is the IUPAC name of 3-[5-(benzylamino)-1-butan-2-ylpiperidin-3-yl]propanoic acid?
The IUPAC name of 3-[5-(benzylamino)-1-butan-2-ylpiperidin-3-yl]propanoic acid (CID 83993818) is 3-[5-(benzylamino)-1-butan-2-ylpiperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-(benzylamino)-1-butan-2-ylpiperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[5-(benzylamino)-1-butan-2-ylpiperidin-3-yl]propanoic acid is CCC(C)N1CC(CCC(=O)O)CC(NCc2ccccc2)C1.
What is the InChIKey of 3-[5-(benzylamino)-1-butan-2-ylpiperidin-3-yl]propanoic acid?
The InChIKey is XJULNAXUBAMNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2/c1-3-15(2)21-13-17(9-10-19(22)23)11-18(14-21)20-12-16-7-5-4-6-8-16/h4-8,15,17-18,20H,3,9-14H2,1-2H3,(H,22,23).
What are the key properties of 3-[5-(benzylamino)-1-butan-2-ylpiperidin-3-yl]propanoic acid?
3-[5-(benzylamino)-1-butan-2-ylpiperidin-3-yl]propanoic acid has a molecular weight of 318.46 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(benzylamino)-1-butan-2-ylpiperidin-3-yl]propanoic acid is sourced from PubChem (CID 83993818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).