2-[4-(3-phenylbutyl)piperazin-1-yl]propanoic acid

C17H26N2O2 — CID 65062408

IUPAC2-[4-(3-phenylbutyl)piperazin-1-yl]propanoic acid
SMILESCC(CCN1CCN(C(C)C(=O)O)CC1)c1ccccc1
InChIInChI=1S/C17H26N2O2/c1-14(16-6-4-3-5-7-16)8-9-18-10-12-19(13-11-18)15(2)17(20)21/h3-7,14-15H,8-13H2,1-2H3,(H,20,21)
InChIKeyQONPEPWFYLSUDC-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.27
Rot. Bonds6

About 2-[4-(3-phenylbutyl)piperazin-1-yl]propanoic acid

2-[4-(3-phenylbutyl)piperazin-1-yl]propanoic acid (PubChem CID 65062408) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 2-[4-(3-phenylbutyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-(3-phenylbutyl)piperazin-1-yl]propanoic acid
PubChem CID65062408
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name2-[4-(3-phenylbutyl)piperazin-1-yl]propanoic acid
SMILESCC(CCN1CCN(C(C)C(=O)O)CC1)c1ccccc1
InChIInChI=1S/C17H26N2O2/c1-14(16-6-4-3-5-7-16)8-9-18-10-12-19(13-11-18)15(2)17(20)21/h3-7,14-15H,8-13H2,1-2H3,(H,20,21)
InChIKeyQONPEPWFYLSUDC-UHFFFAOYSA-N
XLogP2.27
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 ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-4-[(3S)-3-phenylbutyl]piperazine
CID 1376475
1-phenyl-4-[(3R)-3-phenylbutyl]piperazine
CID 7047121
4-methyl-1-[(3S)-3-phenylbutyl]-1,4-diazepan-5-one
CID 42464655
1-[(3S)-3-phenylbutyl]azetidine-3-carboxylic acid
CID 129371946
1-[(3R)-3-phenylbutyl]azetidine-3-carboxylic acid
CID 129371947
2-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propanoic acid
CID 55057978
2-[4-(2-methoxyethyl)piperazin-1-yl]-N-(2-phenylpropyl)propanamide
CID 56809559
2-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]propanoic acid
CID 62312460
2-[4-(2-fluoroethyl)piperazin-1-yl]propanoic acid
CID 80695764
4-phenyl-1-(3-phenylbutyl)piperidine
CID 54520789
1-ethyl-4-[3-(4-phenylphenyl)butyl]piperazine
CID 57008677
2-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]propanoic acid
CID 62310082

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-phenylbutyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-(3-phenylbutyl)piperazin-1-yl]propanoic acid (CID 65062408) is 2-[4-(3-phenylbutyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-(3-phenylbutyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-(3-phenylbutyl)piperazin-1-yl]propanoic acid is CC(CCN1CCN(C(C)C(=O)O)CC1)c1ccccc1.
What is the InChIKey of 2-[4-(3-phenylbutyl)piperazin-1-yl]propanoic acid?
The InChIKey is QONPEPWFYLSUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-14(16-6-4-3-5-7-16)8-9-18-10-12-19(13-11-18)15(2)17(20)21/h3-7,14-15H,8-13H2,1-2H3,(H,20,21).
What are the key properties of 2-[4-(3-phenylbutyl)piperazin-1-yl]propanoic acid?
2-[4-(3-phenylbutyl)piperazin-1-yl]propanoic acid has a molecular weight of 290.41 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-phenylbutyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 65062408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).