4-[[(3R,5S)-4-[(3-chlorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid

C21H25ClN2O2 — CID 135259846

IUPAC4-[[(3R,5S)-4-[(3-chlorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
SMILESC[C@@H]1CN(Cc2ccc(C(=O)O)cc2)C[C@H](C)N1Cc1cccc(Cl)c1
InChIInChI=1S/C21H25ClN2O2/c1-15-11-23(13-17-6-8-19(9-7-17)21(25)26)12-16(2)24(15)14-18-4-3-5-20(22)10-18/h3-10,15-16H,11-14H2,1-2H3,(H,25,26)/t15-,16+
InChIKeyCEWYVLUSLLHJTC-IYBDPMFKSA-N
MW372.90 g/mol
LogP4.13
Rot. Bonds5

About 4-[[(3R,5S)-4-[(3-chlorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid

4-[[(3R,5S)-4-[(3-chlorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid (PubChem CID 135259846) has the molecular formula C21H25ClN2O2 and a molecular weight of 372.90 g/mol. Its IUPAC name is 4-[[(3R,5S)-4-[(3-chlorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3R,5S)-4-[(3-chlorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
PubChem CID135259846
Molecular FormulaC21H25ClN2O2
Molecular Weight372.90 g/mol
Exact Mass372.16
IUPAC Name4-[[(3R,5S)-4-[(3-chlorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
SMILESC[C@@H]1CN(Cc2ccc(C(=O)O)cc2)C[C@H](C)N1Cc1cccc(Cl)c1
InChIInChI=1S/C21H25ClN2O2/c1-15-11-23(13-17-6-8-19(9-7-17)21(25)26)12-16(2)24(15)14-18-4-3-5-20(22)10-18/h3-10,15-16H,11-14H2,1-2H3,(H,25,26)/t15-,16+
InChIKeyCEWYVLUSLLHJTC-IYBDPMFKSA-N
XLogP4.13
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259792
4-[[(3R,5S)-4-[2-(3-chlorophenyl)acetyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135260015
4-[[4-[[3-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide
CID 144920782
4-[[(3S,5R)-4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259804
4-[[(3S,5R)-3,5-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide
CID 118367461
4-[[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]-2-fluorobenzoic acid
CID 135259892
4-[[(3S,5R)-3,5-dimethyl-4-[[3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide
CID 118367172
4-[[3,5-dimethyl-4-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide
CID 135269674
methyl 4-[[(3R,5S)-4-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367213
3-[[4-[2-(3-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]benzoic acid
CID 122029240
(4-benzyl-3,5-dimethylpiperazin-1-yl)-(3-chlorophenyl)methanone
CID 110657704
4-[[(3R,5S)-4-butyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259883

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,5S)-4-[(3-chlorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(3R,5S)-4-[(3-chlorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid (CID 135259846) is 4-[[(3R,5S)-4-[(3-chlorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3R,5S)-4-[(3-chlorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(3R,5S)-4-[(3-chlorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid is C[C@@H]1CN(Cc2ccc(C(=O)O)cc2)C[C@H](C)N1Cc1cccc(Cl)c1.
What is the InChIKey of 4-[[(3R,5S)-4-[(3-chlorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid?
The InChIKey is CEWYVLUSLLHJTC-IYBDPMFKSA-N. The full InChI is InChI=1S/C21H25ClN2O2/c1-15-11-23(13-17-6-8-19(9-7-17)21(25)26)12-16(2)24(15)14-18-4-3-5-20(22)10-18/h3-10,15-16H,11-14H2,1-2H3,(H,25,26)/t15-,16+.
What are the key properties of 4-[[(3R,5S)-4-[(3-chlorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid?
4-[[(3R,5S)-4-[(3-chlorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid has a molecular weight of 372.90 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,5S)-4-[(3-chlorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 135259846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).