3-[[(3R)-3-propylpiperazin-1-yl]methyl]benzoic acid

C15H22N2O2 — CID 45072728

IUPAC3-[[(3R)-3-propylpiperazin-1-yl]methyl]benzoic acid
SMILESCCC[C@@H]1CN(Cc2cccc(C(=O)O)c2)CCN1
InChIInChI=1S/C15H22N2O2/c1-2-4-14-11-17(8-7-16-14)10-12-5-3-6-13(9-12)15(18)19/h3,5-6,9,14,16H,2,4,7-8,10-11H2,1H3,(H,18,19)/t14-/m1/s1
InChIKeyOPEBVVMOJKUDOQ-CQSZACIVSA-N
MW262.35 g/mol
LogP1.96
Rot. Bonds5

About 3-[[(3R)-3-propylpiperazin-1-yl]methyl]benzoic acid

3-[[(3R)-3-propylpiperazin-1-yl]methyl]benzoic acid (PubChem CID 45072728) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3-[[(3R)-3-propylpiperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(3R)-3-propylpiperazin-1-yl]methyl]benzoic acid
PubChem CID45072728
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name3-[[(3R)-3-propylpiperazin-1-yl]methyl]benzoic acid
SMILESCCC[C@@H]1CN(Cc2cccc(C(=O)O)c2)CCN1
InChIInChI=1S/C15H22N2O2/c1-2-4-14-11-17(8-7-16-14)10-12-5-3-6-13(9-12)15(18)19/h3,5-6,9,14,16H,2,4,7-8,10-11H2,1H3,(H,18,19)/t14-/m1/s1
InChIKeyOPEBVVMOJKUDOQ-CQSZACIVSA-N
XLogP1.96
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-butylpiperazin-1-yl)methyl]benzoic acid
CID 44828715
3-[[(3S)-3-benzylpiperazin-1-yl]methyl]benzoic acid;hydrochloride
CID 146013000
1-benzyl-3-butylpiperazine
CID 19353079
6-[(3-propylpiperazin-1-yl)methyl]quinoline
CID 64833799
4-[(3-benzylpiperazin-1-yl)methyl]benzoic acid
CID 53414066
(3R)-1-benzyl-3-ethylpiperazine
CID 45356982
3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoic acid
CID 40801162
3-[[3-ethyl-4-(2-hydroxypropyl)piperazin-1-yl]methyl]benzoic acid
CID 122029016
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid
CID 82162737
1-[(5-bromothiophen-3-yl)methyl]-3-propylpiperazine
CID 115883147
3-[(3-acetamidopyrrolidin-1-yl)methyl]benzoic acid
CID 113402458

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-3-propylpiperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[(3R)-3-propylpiperazin-1-yl]methyl]benzoic acid (CID 45072728) is 3-[[(3R)-3-propylpiperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[(3R)-3-propylpiperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[(3R)-3-propylpiperazin-1-yl]methyl]benzoic acid is CCC[C@@H]1CN(Cc2cccc(C(=O)O)c2)CCN1.
What is the InChIKey of 3-[[(3R)-3-propylpiperazin-1-yl]methyl]benzoic acid?
The InChIKey is OPEBVVMOJKUDOQ-CQSZACIVSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-2-4-14-11-17(8-7-16-14)10-12-5-3-6-13(9-12)15(18)19/h3,5-6,9,14,16H,2,4,7-8,10-11H2,1H3,(H,18,19)/t14-/m1/s1.
What are the key properties of 3-[[(3R)-3-propylpiperazin-1-yl]methyl]benzoic acid?
3-[[(3R)-3-propylpiperazin-1-yl]methyl]benzoic acid has a molecular weight of 262.35 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-3-propylpiperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 45072728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).