2-[3-ethyl-4-(2-methylpropyl)piperazin-1-yl]-2-(4-methylphenyl)acetic acid

C19H30N2O2 — CID 83978336

IUPAC2-[3-ethyl-4-(2-methylpropyl)piperazin-1-yl]-2-(4-methylphenyl)acetic acid
SMILESCCC1CN(C(C(=O)O)c2ccc(C)cc2)CCN1CC(C)C
InChIInChI=1S/C19H30N2O2/c1-5-17-13-21(11-10-20(17)12-14(2)3)18(19(22)23)16-8-6-15(4)7-9-16/h6-9,14,17-18H,5,10-13H2,1-4H3,(H,22,23)
InChIKeyZAJHHVLHBAVZBK-UHFFFAOYSA-N
MW318.46 g/mol
LogP3.17
Rot. Bonds6

About 2-[3-ethyl-4-(2-methylpropyl)piperazin-1-yl]-2-(4-methylphenyl)acetic acid

2-[3-ethyl-4-(2-methylpropyl)piperazin-1-yl]-2-(4-methylphenyl)acetic acid (PubChem CID 83978336) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 2-[3-ethyl-4-(2-methylpropyl)piperazin-1-yl]-2-(4-methylphenyl)acetic acid.

Molecular Properties

Compound Name2-[3-ethyl-4-(2-methylpropyl)piperazin-1-yl]-2-(4-methylphenyl)acetic acid
PubChem CID83978336
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Name2-[3-ethyl-4-(2-methylpropyl)piperazin-1-yl]-2-(4-methylphenyl)acetic acid
SMILESCCC1CN(C(C(=O)O)c2ccc(C)cc2)CCN1CC(C)C
InChIInChI=1S/C19H30N2O2/c1-5-17-13-21(11-10-20(17)12-14(2)3)18(19(22)23)16-8-6-15(4)7-9-16/h6-9,14,17-18H,5,10-13H2,1-4H3,(H,22,23)
InChIKeyZAJHHVLHBAVZBK-UHFFFAOYSA-N
XLogP3.17
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-methyl-4-(2-methylpropyl)piperazin-1-yl]-2-(4-methylphenyl)acetic acid
CID 83978333
2-(4-fluorophenyl)-2-[3-methyl-4-(2-methylpropyl)piperazin-1-yl]acetic acid
CID 83978130
2-(4-acetylpiperazin-1-yl)-2-(4-methylphenyl)acetic acid
CID 84751142
2-(4-methylphenyl)-2-(4-oxopiperidin-1-yl)acetic acid
CID 84746485
2-(3,4-diethylpiperazin-1-yl)-2-(2-ethoxyphenyl)acetic acid
CID 83979102
(2S)-2-[(3R)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-2-(4-fluorophenyl)acetamide
CID 95316608
(2S)-1-[(2R)-2-ethyl-4-[(1S)-1-pyridin-3-ylethyl]piperazin-1-yl]propan-2-ol
CID 124852934
2-(2,6-dichlorophenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetic acid
CID 83977841
2-(4-methylphenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid
CID 84819716
2-[3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]propanoic acid
CID 119135356
2-amino-1-[3-ethyl-4-(2-hydroxypropyl)piperazin-1-yl]-2-phenylethanone;dihydrochloride
CID 119880157
1-[1-(4-methylphenyl)ethyl]azetidine-3-carboxylic acid
CID 65071734

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethyl-4-(2-methylpropyl)piperazin-1-yl]-2-(4-methylphenyl)acetic acid?
The IUPAC name of 2-[3-ethyl-4-(2-methylpropyl)piperazin-1-yl]-2-(4-methylphenyl)acetic acid (CID 83978336) is 2-[3-ethyl-4-(2-methylpropyl)piperazin-1-yl]-2-(4-methylphenyl)acetic acid.
What is the SMILES notation for 2-[3-ethyl-4-(2-methylpropyl)piperazin-1-yl]-2-(4-methylphenyl)acetic acid?
The canonical SMILES for 2-[3-ethyl-4-(2-methylpropyl)piperazin-1-yl]-2-(4-methylphenyl)acetic acid is CCC1CN(C(C(=O)O)c2ccc(C)cc2)CCN1CC(C)C.
What is the InChIKey of 2-[3-ethyl-4-(2-methylpropyl)piperazin-1-yl]-2-(4-methylphenyl)acetic acid?
The InChIKey is ZAJHHVLHBAVZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2/c1-5-17-13-21(11-10-20(17)12-14(2)3)18(19(22)23)16-8-6-15(4)7-9-16/h6-9,14,17-18H,5,10-13H2,1-4H3,(H,22,23).
What are the key properties of 2-[3-ethyl-4-(2-methylpropyl)piperazin-1-yl]-2-(4-methylphenyl)acetic acid?
2-[3-ethyl-4-(2-methylpropyl)piperazin-1-yl]-2-(4-methylphenyl)acetic acid has a molecular weight of 318.46 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethyl-4-(2-methylpropyl)piperazin-1-yl]-2-(4-methylphenyl)acetic acid is sourced from PubChem (CID 83978336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).