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

C17H25ClN2O2 — CID 83977772

IUPAC2-(3-chlorophenyl)-2-[2-methyl-4-(2-methylpropyl)piperazin-1-yl]acetic acid
SMILESCC(C)CN1CCN(C(C(=O)O)c2cccc(Cl)c2)C(C)C1
InChIInChI=1S/C17H25ClN2O2/c1-12(2)10-19-7-8-20(13(3)11-19)16(17(21)22)14-5-4-6-15(18)9-14/h4-6,9,12-13,16H,7-8,10-11H2,1-3H3,(H,21,22)
InChIKeyVRPQTJGDVCYNBM-UHFFFAOYSA-N
MW324.85 g/mol
LogP3.13
Rot. Bonds5

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

2-(3-chlorophenyl)-2-[2-methyl-4-(2-methylpropyl)piperazin-1-yl]acetic acid (PubChem CID 83977772) has the molecular formula C17H25ClN2O2 and a molecular weight of 324.85 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-2-[2-methyl-4-(2-methylpropyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-(3-chlorophenyl)-2-[2-methyl-4-(2-methylpropyl)piperazin-1-yl]acetic acid
PubChem CID83977772
Molecular FormulaC17H25ClN2O2
Molecular Weight324.85 g/mol
Exact Mass324.16
IUPAC Name2-(3-chlorophenyl)-2-[2-methyl-4-(2-methylpropyl)piperazin-1-yl]acetic acid
SMILESCC(C)CN1CCN(C(C(=O)O)c2cccc(Cl)c2)C(C)C1
InChIInChI=1S/C17H25ClN2O2/c1-12(2)10-19-7-8-20(13(3)11-19)16(17(21)22)14-5-4-6-15(18)9-14/h4-6,9,12-13,16H,7-8,10-11H2,1-3H3,(H,21,22)
InChIKeyVRPQTJGDVCYNBM-UHFFFAOYSA-N
XLogP3.13
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-ethoxyphenyl)-2-[2-methyl-4-(2-methylpropyl)piperazin-1-yl]acetic acid
CID 83979097
2-(2-methyl-4-propylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 83980212
2-(2,6-dichlorophenyl)-2-(4-ethyl-2-methylpiperazin-1-yl)acetic acid
CID 83977850
2-(3-chlorophenyl)-2-(4-ethyl-2-methylpiperazin-1-yl)acetonitrile
CID 112539251
2-(3-chlorophenyl)-3-(4-methylpiperazin-1-yl)propanoic acid
CID 117243308
4-(3-chloro-2-methylpropyl)-1-(3-chlorophenyl)-2-methylpiperazine
CID 10518371
2-(2-methylpiperidin-1-yl)-2-(3-propan-2-yloxyphenyl)acetic acid
CID 84751470
(2R)-2-[(2R)-2-methylpiperidin-1-yl]-2-phenylacetic acid
CID 1091381
2-(4-chlorophenyl)-2-(2-methylpiperidin-1-yl)acetic acid
CID 82345110
2-(2,4-dimethyl-1,4-diazepan-1-yl)-2-phenylacetic acid
CID 114087291
2-(3-ethoxyphenyl)-2-(2-methylpiperidin-1-yl)acetic acid
CID 84748280
2-(3-chlorophenyl)-6-methylheptanoic acid
CID 83158941

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-2-[2-methyl-4-(2-methylpropyl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-(3-chlorophenyl)-2-[2-methyl-4-(2-methylpropyl)piperazin-1-yl]acetic acid (CID 83977772) is 2-(3-chlorophenyl)-2-[2-methyl-4-(2-methylpropyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-(3-chlorophenyl)-2-[2-methyl-4-(2-methylpropyl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-(3-chlorophenyl)-2-[2-methyl-4-(2-methylpropyl)piperazin-1-yl]acetic acid is CC(C)CN1CCN(C(C(=O)O)c2cccc(Cl)c2)C(C)C1.
What is the InChIKey of 2-(3-chlorophenyl)-2-[2-methyl-4-(2-methylpropyl)piperazin-1-yl]acetic acid?
The InChIKey is VRPQTJGDVCYNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O2/c1-12(2)10-19-7-8-20(13(3)11-19)16(17(21)22)14-5-4-6-15(18)9-14/h4-6,9,12-13,16H,7-8,10-11H2,1-3H3,(H,21,22).
What are the key properties of 2-(3-chlorophenyl)-2-[2-methyl-4-(2-methylpropyl)piperazin-1-yl]acetic acid?
2-(3-chlorophenyl)-2-[2-methyl-4-(2-methylpropyl)piperazin-1-yl]acetic acid has a molecular weight of 324.85 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-2-[2-methyl-4-(2-methylpropyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 83977772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).