3-chloro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoic acid;hydrochloride

C15H22Cl2N2O2 — CID 166594023

IUPAC3-chloro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoic acid;hydrochloride
SMILESCC(C)N1CCN(Cc2ccc(C(=O)O)cc2Cl)CC1.Cl
InChIInChI=1S/C15H21ClN2O2.ClH/c1-11(2)18-7-5-17(6-8-18)10-13-4-3-12(15(19)20)9-14(13)16;/h3-4,9,11H,5-8,10H2,1-2H3,(H,19,20);1H
InChIKeyFEJPRHDDZJQOJE-UHFFFAOYSA-N
MW333.26 g/mol
LogP2.99
Rot. Bonds4

About 3-chloro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoic acid;hydrochloride

3-chloro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoic acid;hydrochloride (PubChem CID 166594023) has the molecular formula C15H22Cl2N2O2 and a molecular weight of 333.26 g/mol. Its IUPAC name is 3-chloro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name3-chloro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoic acid;hydrochloride
PubChem CID166594023
Molecular FormulaC15H22Cl2N2O2
Molecular Weight333.26 g/mol
Exact Mass332.11
IUPAC Name3-chloro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoic acid;hydrochloride
SMILESCC(C)N1CCN(Cc2ccc(C(=O)O)cc2Cl)CC1.Cl
InChIInChI=1S/C15H21ClN2O2.ClH/c1-11(2)18-7-5-17(6-8-18)10-13-4-3-12(15(19)20)9-14(13)16;/h3-4,9,11H,5-8,10H2,1-2H3,(H,19,20);1H
InChIKeyFEJPRHDDZJQOJE-UHFFFAOYSA-N
XLogP2.99
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.26
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid
CID 102669952
3-methyl-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoic acid
CID 114485404
3-chloro-4-[(4,4-difluoropiperidin-1-yl)methyl]benzoic acid
CID 166594026
3-chloro-4-[(4,4-diethylpiperidin-1-yl)methyl]benzoic acid
CID 102669962
[3-chloro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methanamine
CID 102662772
3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzamide
CID 134548555
4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-chlorobenzenecarbothioamide
CID 102666225
2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoacetic acid
CID 117422866
4-[(3-tert-butylpyrrolidin-1-yl)methyl]-3-chlorobenzoic acid
CID 102670024
3-chloro-4-[(4-propylazepan-1-yl)methyl]benzoic acid
CID 102669988
N-(4-acetylphenyl)-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propanamide
CID 46444643
(3-chloro-4-methylphenyl)-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 59278521

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoic acid;hydrochloride?
The IUPAC name of 3-chloro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoic acid;hydrochloride (CID 166594023) is 3-chloro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoic acid;hydrochloride.
What is the SMILES notation for 3-chloro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoic acid;hydrochloride?
The canonical SMILES for 3-chloro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoic acid;hydrochloride is CC(C)N1CCN(Cc2ccc(C(=O)O)cc2Cl)CC1.Cl.
What is the InChIKey of 3-chloro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoic acid;hydrochloride?
The InChIKey is FEJPRHDDZJQOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2.ClH/c1-11(2)18-7-5-17(6-8-18)10-13-4-3-12(15(19)20)9-14(13)16;/h3-4,9,11H,5-8,10H2,1-2H3,(H,19,20);1H.
What are the key properties of 3-chloro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoic acid;hydrochloride?
3-chloro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoic acid;hydrochloride has a molecular weight of 333.26 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 166594023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).