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

C18H28N2O2 — CID 83993816

IUPAC2-[5-(benzylamino)-1-butan-2-ylpiperidin-3-yl]acetic acid
SMILESCCC(C)N1CC(CC(=O)O)CC(NCc2ccccc2)C1
InChIInChI=1S/C18H28N2O2/c1-3-14(2)20-12-16(10-18(21)22)9-17(13-20)19-11-15-7-5-4-6-8-15/h4-8,14,16-17,19H,3,9-13H2,1-2H3,(H,21,22)
InChIKeyDMUCUULBZJTDJX-UHFFFAOYSA-N
MW304.43 g/mol
LogP2.74
Rot. Bonds7

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

2-[5-(benzylamino)-1-butan-2-ylpiperidin-3-yl]acetic acid (PubChem CID 83993816) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 2-[5-(benzylamino)-1-butan-2-ylpiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(benzylamino)-1-butan-2-ylpiperidin-3-yl]acetic acid
PubChem CID83993816
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name2-[5-(benzylamino)-1-butan-2-ylpiperidin-3-yl]acetic acid
SMILESCCC(C)N1CC(CC(=O)O)CC(NCc2ccccc2)C1
InChIInChI=1S/C18H28N2O2/c1-3-14(2)20-12-16(10-18(21)22)9-17(13-20)19-11-15-7-5-4-6-8-15/h4-8,14,16-17,19H,3,9-13H2,1-2H3,(H,21,22)
InChIKeyDMUCUULBZJTDJX-UHFFFAOYSA-N
XLogP2.74
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(benzylamino)-1-butan-2-ylpiperidin-3-yl]acetic acid?
The IUPAC name of 2-[5-(benzylamino)-1-butan-2-ylpiperidin-3-yl]acetic acid (CID 83993816) is 2-[5-(benzylamino)-1-butan-2-ylpiperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-(benzylamino)-1-butan-2-ylpiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[5-(benzylamino)-1-butan-2-ylpiperidin-3-yl]acetic acid is CCC(C)N1CC(CC(=O)O)CC(NCc2ccccc2)C1.
What is the InChIKey of 2-[5-(benzylamino)-1-butan-2-ylpiperidin-3-yl]acetic acid?
The InChIKey is DMUCUULBZJTDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-3-14(2)20-12-16(10-18(21)22)9-17(13-20)19-11-15-7-5-4-6-8-15/h4-8,14,16-17,19H,3,9-13H2,1-2H3,(H,21,22).
What are the key properties of 2-[5-(benzylamino)-1-butan-2-ylpiperidin-3-yl]acetic acid?
2-[5-(benzylamino)-1-butan-2-ylpiperidin-3-yl]acetic acid has a molecular weight of 304.43 g/mol, XLogP of 2.74, 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-butan-2-ylpiperidin-3-yl]acetic acid is sourced from PubChem (CID 83993816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).