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

C14H20N2O2 — CID 98533465

IUPAC4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]benzoic acid
SMILESC[C@H]1CN(Cc2ccc(C(=O)O)cc2)CCN1C
InChIInChI=1S/C14H20N2O2/c1-11-9-16(8-7-15(11)2)10-12-3-5-13(6-4-12)14(17)18/h3-6,11H,7-10H2,1-2H3,(H,17,18)/t11-/m0/s1
InChIKeyWCPUIIROXZBWTG-NSHDSACASA-N
MW248.33 g/mol
LogP1.52
Rot. Bonds3

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

4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]benzoic acid (PubChem CID 98533465) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]benzoic acid
PubChem CID98533465
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]benzoic acid
SMILESC[C@H]1CN(Cc2ccc(C(=O)O)cc2)CCN1C
InChIInChI=1S/C14H20N2O2/c1-11-9-16(8-7-15(11)2)10-12-3-5-13(6-4-12)14(17)18/h3-6,11H,7-10H2,1-2H3,(H,17,18)/t11-/m0/s1
InChIKeyWCPUIIROXZBWTG-NSHDSACASA-N
XLogP1.52
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(3,4-dimethylpiperazin-1-yl)methyl]phenyl]acetic acid
CID 105346018
4-[(3,4-dimethylpiperazin-1-yl)methyl]phenol
CID 82973086
4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]benzoic acid
CID 63609405
4-[(3,4-dimethylpiperazin-1-yl)methyl]-3-fluorobenzoic acid
CID 63619867
4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259792
4-[[(3R,5S)-4-butyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259883
4-[[(3S,5R)-4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259804
ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062
5-[(3,4-dimethylpiperazin-1-yl)methyl]furan-3-carboxylic acid
CID 63608514
4-[(3-methyl-4-oxopiperidin-1-yl)methyl]benzoic acid
CID 114500404
4-[[(3S,5R)-3,5-dimethyl-4-(4,4,4-trifluorobutyl)piperazin-1-yl]methyl]benzoic acid
CID 135259907
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-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]benzoic acid (CID 98533465) is 4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]benzoic acid is C[C@H]1CN(Cc2ccc(C(=O)O)cc2)CCN1C.
What is the InChIKey of 4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]benzoic acid?
The InChIKey is WCPUIIROXZBWTG-NSHDSACASA-N. The full InChI is InChI=1S/C14H20N2O2/c1-11-9-16(8-7-15(11)2)10-12-3-5-13(6-4-12)14(17)18/h3-6,11H,7-10H2,1-2H3,(H,17,18)/t11-/m0/s1.
What are the key properties of 4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]benzoic acid?
4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]benzoic acid has a molecular weight of 248.33 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 98533465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).