3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propanoic acid

C17H26N2O2 — CID 43396140

IUPAC3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propanoic acid
SMILESCC(C)c1ccc(CN2CCN(CCC(=O)O)CC2)cc1
InChIInChI=1S/C17H26N2O2/c1-14(2)16-5-3-15(4-6-16)13-19-11-9-18(10-12-19)8-7-17(20)21/h3-6,14H,7-13H2,1-2H3,(H,20,21)
InChIKeyZLUUBMYDMCDFTD-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.40
Rot. Bonds6

About 3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propanoic acid

3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propanoic acid (PubChem CID 43396140) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propanoic acid
PubChem CID43396140
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propanoic acid
SMILESCC(C)c1ccc(CN2CCN(CCC(=O)O)CC2)cc1
InChIInChI=1S/C17H26N2O2/c1-14(2)16-5-3-15(4-6-16)13-19-11-9-18(10-12-19)8-7-17(20)21/h3-6,14H,7-13H2,1-2H3,(H,20,21)
InChIKeyZLUUBMYDMCDFTD-UHFFFAOYSA-N
XLogP2.40
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chloroethyl)-4-[(4-propan-2-ylphenyl)methyl]piperazine
CID 55183481
3-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]propanoic acid
CID 65055428
4-amino-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]butanoic acid
CID 117470899
1-[(4-propan-2-ylphenyl)methyl]azetidine
CID 58279197
2,2-dimethyl-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 110399044
3-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]propanoic acid
CID 65053964
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 55915803
N-[(2R)-3-methylbutan-2-yl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetamide
CID 8710475
1-piperidin-1-yl-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone
CID 9208442
3-[(4aR,7aS)-6,6-dioxo-4-[(4-propan-2-ylphenyl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid
CID 72898799
3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]propanoic acid;dihydrochloride
CID 164606828
N-[3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]methanesulfonamide
CID 86825544

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propanoic acid (CID 43396140) is 3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propanoic acid is CC(C)c1ccc(CN2CCN(CCC(=O)O)CC2)cc1.
What is the InChIKey of 3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propanoic acid?
The InChIKey is ZLUUBMYDMCDFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-14(2)16-5-3-15(4-6-16)13-19-11-9-18(10-12-19)8-7-17(20)21/h3-6,14H,7-13H2,1-2H3,(H,20,21).
What are the key properties of 3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propanoic acid?
3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propanoic acid has a molecular weight of 290.41 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 43396140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).