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

C18H28N2O2 — CID 83978333

IUPAC2-[3-methyl-4-(2-methylpropyl)piperazin-1-yl]-2-(4-methylphenyl)acetic acid
SMILESCc1ccc(C(C(=O)O)N2CCN(CC(C)C)C(C)C2)cc1
InChIInChI=1S/C18H28N2O2/c1-13(2)11-19-9-10-20(12-15(19)4)17(18(21)22)16-7-5-14(3)6-8-16/h5-8,13,15,17H,9-12H2,1-4H3,(H,21,22)
InChIKeyWWFXAHYQBXCVKB-UHFFFAOYSA-N
MW304.43 g/mol
LogP2.78
Rot. Bonds5

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

2-[3-methyl-4-(2-methylpropyl)piperazin-1-yl]-2-(4-methylphenyl)acetic acid (PubChem CID 83978333) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 2-[3-methyl-4-(2-methylpropyl)piperazin-1-yl]-2-(4-methylphenyl)acetic acid.

Molecular Properties

Compound Name2-[3-methyl-4-(2-methylpropyl)piperazin-1-yl]-2-(4-methylphenyl)acetic acid
PubChem CID83978333
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name2-[3-methyl-4-(2-methylpropyl)piperazin-1-yl]-2-(4-methylphenyl)acetic acid
SMILESCc1ccc(C(C(=O)O)N2CCN(CC(C)C)C(C)C2)cc1
InChIInChI=1S/C18H28N2O2/c1-13(2)11-19-9-10-20(12-15(19)4)17(18(21)22)16-7-5-14(3)6-8-16/h5-8,13,15,17H,9-12H2,1-4H3,(H,21,22)
InChIKeyWWFXAHYQBXCVKB-UHFFFAOYSA-N
XLogP2.78
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-fluorophenyl)-2-[3-methyl-4-(2-methylpropyl)piperazin-1-yl]acetic acid
CID 83978130
2-[3-ethyl-4-(2-methylpropyl)piperazin-1-yl]-2-(4-methylphenyl)acetic acid
CID 83978336
2-(4-fluorophenyl)-2-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]acetamide
CID 56802234
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-dimethylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 83977734
2-(4-methylphenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid
CID 84819716
2-(3,4-diethoxyphenyl)-2-(3,4-dimethylpiperazin-1-yl)acetic acid
CID 83979590
2-(2-chloro-6-fluorophenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)acetic acid
CID 83978431
(2R)-2-(4-fluorophenyl)-2-[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]acetamide
CID 100838841
2-(3-bromophenyl)-2-(3,4-dimethylpiperazin-1-yl)acetic acid
CID 83979780
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[(3S)-4-[(2R)-2-hydroxypropyl]-3-methylpiperazin-1-yl]acetamide
CID 100838916

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-(2-methylpropyl)piperazin-1-yl]-2-(4-methylphenyl)acetic acid?
The IUPAC name of 2-[3-methyl-4-(2-methylpropyl)piperazin-1-yl]-2-(4-methylphenyl)acetic acid (CID 83978333) is 2-[3-methyl-4-(2-methylpropyl)piperazin-1-yl]-2-(4-methylphenyl)acetic acid.
What is the SMILES notation for 2-[3-methyl-4-(2-methylpropyl)piperazin-1-yl]-2-(4-methylphenyl)acetic acid?
The canonical SMILES for 2-[3-methyl-4-(2-methylpropyl)piperazin-1-yl]-2-(4-methylphenyl)acetic acid is Cc1ccc(C(C(=O)O)N2CCN(CC(C)C)C(C)C2)cc1.
What is the InChIKey of 2-[3-methyl-4-(2-methylpropyl)piperazin-1-yl]-2-(4-methylphenyl)acetic acid?
The InChIKey is WWFXAHYQBXCVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-13(2)11-19-9-10-20(12-15(19)4)17(18(21)22)16-7-5-14(3)6-8-16/h5-8,13,15,17H,9-12H2,1-4H3,(H,21,22).
What are the key properties of 2-[3-methyl-4-(2-methylpropyl)piperazin-1-yl]-2-(4-methylphenyl)acetic acid?
2-[3-methyl-4-(2-methylpropyl)piperazin-1-yl]-2-(4-methylphenyl)acetic acid has a molecular weight of 304.43 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-(2-methylpropyl)piperazin-1-yl]-2-(4-methylphenyl)acetic acid is sourced from PubChem (CID 83978333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).