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

C18H28N2O2 — CID 135259883

IUPAC4-[[(3R,5S)-4-butyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
SMILESCCCCN1[C@H](C)CN(Cc2ccc(C(=O)O)cc2)C[C@@H]1C
InChIInChI=1S/C18H28N2O2/c1-4-5-10-20-14(2)11-19(12-15(20)3)13-16-6-8-17(9-7-16)18(21)22/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,21,22)/t14-,15+
InChIKeyOKPKQGBECBMCOX-GASCZTMLSA-N
MW304.43 g/mol
LogP3.08
Rot. Bonds6

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

4-[[(3R,5S)-4-butyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid (PubChem CID 135259883) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 4-[[(3R,5S)-4-butyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3R,5S)-4-butyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
PubChem CID135259883
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name4-[[(3R,5S)-4-butyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
SMILESCCCCN1[C@H](C)CN(Cc2ccc(C(=O)O)cc2)C[C@@H]1C
InChIInChI=1S/C18H28N2O2/c1-4-5-10-20-14(2)11-19(12-15(20)3)13-16-6-8-17(9-7-16)18(21)22/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,21,22)/t14-,15+
InChIKeyOKPKQGBECBMCOX-GASCZTMLSA-N
XLogP3.08
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(3S,5R)-3,5-dimethyl-4-(4,4,4-trifluorobutyl)piperazin-1-yl]methyl]benzoic acid
CID 135259907
4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259792
4-[(4-butylpiperazin-1-yl)methyl]benzoic acid
CID 20795311
4-[[(3S,5R)-4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259804
4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 98533465
4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]benzoic acid
CID 63609405
4-[[(3R,5S)-4-[(3-chlorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259846
4-[[3,5-dimethyl-4-(4,4,4-trifluorobutyl)piperazin-1-yl]methyl]-N-hydroxybenzamide
CID 135269852
1-[4-[[(3R,5S)-3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 158824822
1-[4-[[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 147523502
4-[(4-ethyl-3,5-dimethylpiperazin-1-yl)methyl]-N-hydroxybenzamide
CID 135269533
4-[[(3R,5S)-4-[4-[(3-fluoropyrrolidin-1-yl)methyl]benzoyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259897

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,5S)-4-butyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(3R,5S)-4-butyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid (CID 135259883) is 4-[[(3R,5S)-4-butyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3R,5S)-4-butyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(3R,5S)-4-butyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid is CCCCN1[C@H](C)CN(Cc2ccc(C(=O)O)cc2)C[C@@H]1C.
What is the InChIKey of 4-[[(3R,5S)-4-butyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid?
The InChIKey is OKPKQGBECBMCOX-GASCZTMLSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-4-5-10-20-14(2)11-19(12-15(20)3)13-16-6-8-17(9-7-16)18(21)22/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,21,22)/t14-,15+.
What are the key properties of 4-[[(3R,5S)-4-butyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid?
4-[[(3R,5S)-4-butyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid has a molecular weight of 304.43 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,5S)-4-butyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 135259883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).