2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]propanoic acid

C16H24N2O2 — CID 62310090

IUPAC2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]propanoic acid
SMILESCCc1ccc(CN2CCN(C(C)C(=O)O)CC2)cc1
InChIInChI=1S/C16H24N2O2/c1-3-14-4-6-15(7-5-14)12-17-8-10-18(11-9-17)13(2)16(19)20/h4-7,13H,3,8-12H2,1-2H3,(H,19,20)
InChIKeyITGRLUFOJATMQT-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.84
Rot. Bonds5

About 2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]propanoic acid

2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]propanoic acid (PubChem CID 62310090) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]propanoic acid
PubChem CID62310090
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]propanoic acid
SMILESCCc1ccc(CN2CCN(C(C)C(=O)O)CC2)cc1
InChIInChI=1S/C16H24N2O2/c1-3-14-4-6-15(7-5-14)12-17-8-10-18(11-9-17)13(2)16(19)20/h4-7,13H,3,8-12H2,1-2H3,(H,19,20)
InChIKeyITGRLUFOJATMQT-UHFFFAOYSA-N
XLogP1.84
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(furan-3-ylmethyl)piperazin-1-yl]propanoic acid
CID 65062356
2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propanoic acid
CID 62310279
(2S)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propanoic acid
CID 129415016
2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide
CID 77012521
2-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
CID 65062599
2-[4-(1,2-oxazol-4-ylmethyl)piperazin-1-yl]propanoic acid
CID 62312277
(2S)-2-[4-[(2S)-2-(4-ethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid
CID 124683688
3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]propanoic acid;dihydrochloride
CID 164606828
1-[(4-ethylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
CID 2901181
2-(4-benzylpiperazin-1-yl)propanehydrazide
CID 63569395
2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]propanoic acid
CID 62312271
1-[(4-ethoxyphenyl)methyl]-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid
CID 2902011

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]propanoic acid (CID 62310090) is 2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]propanoic acid is CCc1ccc(CN2CCN(C(C)C(=O)O)CC2)cc1.
What is the InChIKey of 2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]propanoic acid?
The InChIKey is ITGRLUFOJATMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-3-14-4-6-15(7-5-14)12-17-8-10-18(11-9-17)13(2)16(19)20/h4-7,13H,3,8-12H2,1-2H3,(H,19,20).
What are the key properties of 2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]propanoic acid?
2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]propanoic acid has a molecular weight of 276.38 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 62310090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).