2-[2-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]piperazin-1-yl]acetic acid

C16H31N3O2 — CID 174310664

IUPAC2-[2-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]piperazin-1-yl]acetic acid
SMILESCC(C)N1CCC(CCC2CNCCN2CC(=O)O)CC1
InChIInChI=1S/C16H31N3O2/c1-13(2)18-8-5-14(6-9-18)3-4-15-11-17-7-10-19(15)12-16(20)21/h13-15,17H,3-12H2,1-2H3,(H,20,21)
InChIKeyJDKGKPJRTRTJHW-UHFFFAOYSA-N
MW297.44 g/mol
LogP1.25
Rot. Bonds6

About 2-[2-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]piperazin-1-yl]acetic acid

2-[2-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]piperazin-1-yl]acetic acid (PubChem CID 174310664) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is 2-[2-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]piperazin-1-yl]acetic acid
PubChem CID174310664
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Name2-[2-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]piperazin-1-yl]acetic acid
SMILESCC(C)N1CCC(CCC2CNCCN2CC(=O)O)CC1
InChIInChI=1S/C16H31N3O2/c1-13(2)18-8-5-14(6-9-18)3-4-15-11-17-7-10-19(15)12-16(20)21/h13-15,17H,3-12H2,1-2H3,(H,20,21)
InChIKeyJDKGKPJRTRTJHW-UHFFFAOYSA-N
XLogP1.25
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[2-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]piperazin-1-yl]acetic acid (CID 174310664) is 2-[2-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[2-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]piperazin-1-yl]acetic acid is CC(C)N1CCC(CCC2CNCCN2CC(=O)O)CC1.
What is the InChIKey of 2-[2-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]piperazin-1-yl]acetic acid?
The InChIKey is JDKGKPJRTRTJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-13(2)18-8-5-14(6-9-18)3-4-15-11-17-7-10-19(15)12-16(20)21/h13-15,17H,3-12H2,1-2H3,(H,20,21).
What are the key properties of 2-[2-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]piperazin-1-yl]acetic acid?
2-[2-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]piperazin-1-yl]acetic acid has a molecular weight of 297.44 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 174310664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).