2-[5-(benzylamino)-1-butanoylpiperidin-3-yl]acetic acid

C18H26N2O3 — CID 83993716

IUPAC2-[5-(benzylamino)-1-butanoylpiperidin-3-yl]acetic acid
SMILESCCCC(=O)N1CC(CC(=O)O)CC(NCc2ccccc2)C1
InChIInChI=1S/C18H26N2O3/c1-2-6-17(21)20-12-15(10-18(22)23)9-16(13-20)19-11-14-7-4-3-5-8-14/h3-5,7-8,15-16,19H,2,6,9-13H2,1H3,(H,22,23)
InChIKeyOMSORBZRTODKHF-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.27
Rot. Bonds7

About 2-[5-(benzylamino)-1-butanoylpiperidin-3-yl]acetic acid

2-[5-(benzylamino)-1-butanoylpiperidin-3-yl]acetic acid (PubChem CID 83993716) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-[5-(benzylamino)-1-butanoylpiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(benzylamino)-1-butanoylpiperidin-3-yl]acetic acid
PubChem CID83993716
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name2-[5-(benzylamino)-1-butanoylpiperidin-3-yl]acetic acid
SMILESCCCC(=O)N1CC(CC(=O)O)CC(NCc2ccccc2)C1
InChIInChI=1S/C18H26N2O3/c1-2-6-17(21)20-12-15(10-18(22)23)9-16(13-20)19-11-14-7-4-3-5-8-14/h3-5,7-8,15-16,19H,2,6,9-13H2,1H3,(H,22,23)
InChIKeyOMSORBZRTODKHF-UHFFFAOYSA-N
XLogP2.27
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(benzylamino)-5-(3-hydroxypropyl)piperidin-1-yl]butan-1-one
CID 83993717
1-[3-(benzylamino)-5-(1-hydroxyethyl)piperidin-1-yl]butan-1-one
CID 83993718
ethyl 2-[1-acetyl-5-(benzylamino)piperidin-3-yl]acetate
CID 83993679
2-[5-(benzylamino)-1-butan-2-ylpiperidin-3-yl]acetic acid
CID 83993816
3-(benzylamino)-5-propylpiperidine-1-carboxamide
CID 83993642
1-[3-(benzylamino)-5-propylpiperidin-1-yl]-2-methylpropan-1-one
CID 83993753
methyl 2-[5-(benzylamino)-1-propylpiperidin-3-yl]acetate
CID 83993524
ethyl 2-[5-(benzylamino)-1-ethylpiperidin-3-yl]acetate
CID 83993494
1-[3-(benzylamino)-5-(1-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 83993705
1-[3-(benzylamino)-5-(2,2,2-trifluoroethyl)piperidin-1-yl]ethanone
CID 83993688
3-[5-(benzylamino)-1-butan-2-ylpiperidin-3-yl]propanoic acid
CID 83993818
N-benzyl-5-butyl-1-methylpiperidin-3-amine
CID 83993440

Frequently Asked Questions

What is the IUPAC name of 2-[5-(benzylamino)-1-butanoylpiperidin-3-yl]acetic acid?
The IUPAC name of 2-[5-(benzylamino)-1-butanoylpiperidin-3-yl]acetic acid (CID 83993716) is 2-[5-(benzylamino)-1-butanoylpiperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-(benzylamino)-1-butanoylpiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[5-(benzylamino)-1-butanoylpiperidin-3-yl]acetic acid is CCCC(=O)N1CC(CC(=O)O)CC(NCc2ccccc2)C1.
What is the InChIKey of 2-[5-(benzylamino)-1-butanoylpiperidin-3-yl]acetic acid?
The InChIKey is OMSORBZRTODKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-2-6-17(21)20-12-15(10-18(22)23)9-16(13-20)19-11-14-7-4-3-5-8-14/h3-5,7-8,15-16,19H,2,6,9-13H2,1H3,(H,22,23).
What are the key properties of 2-[5-(benzylamino)-1-butanoylpiperidin-3-yl]acetic acid?
2-[5-(benzylamino)-1-butanoylpiperidin-3-yl]acetic acid has a molecular weight of 318.42 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(benzylamino)-1-butanoylpiperidin-3-yl]acetic acid is sourced from PubChem (CID 83993716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).