3-chloro-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzoic acid

C19H21ClN2O3 — CID 136550037

IUPAC3-chloro-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzoic acid
SMILESCOc1ccccc1N1CCN(Cc2c(Cl)cccc2C(=O)O)CC1
InChIInChI=1S/C19H21ClN2O3/c1-25-18-8-3-2-7-17(18)22-11-9-21(10-12-22)13-15-14(19(23)24)5-4-6-16(15)20/h2-8H,9-13H2,1H3,(H,23,24)
InChIKeyIEBXLYKPZQCJSR-UHFFFAOYSA-N
MW360.84 g/mol
LogP3.37
Rot. Bonds5

About 3-chloro-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzoic acid

3-chloro-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzoic acid (PubChem CID 136550037) has the molecular formula C19H21ClN2O3 and a molecular weight of 360.84 g/mol. Its IUPAC name is 3-chloro-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzoic acid
PubChem CID136550037
Molecular FormulaC19H21ClN2O3
Molecular Weight360.84 g/mol
Exact Mass360.12
IUPAC Name3-chloro-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzoic acid
SMILESCOc1ccccc1N1CCN(Cc2c(Cl)cccc2C(=O)O)CC1
InChIInChI=1S/C19H21ClN2O3/c1-25-18-8-3-2-7-17(18)22-11-9-21(10-12-22)13-15-14(19(23)24)5-4-6-16(15)20/h2-8H,9-13H2,1H3,(H,23,24)
InChIKeyIEBXLYKPZQCJSR-UHFFFAOYSA-N
XLogP3.37
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-benzylpiperazin-1-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 108989464
3-[4-[(2-chloro-6-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
CID 104818946
1-(chloromethyl)-4-(2-methoxyphenyl)piperazine
CID 19434771
2-chloro-6-fluoro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]benzamide
CID 42266795
[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4116089
5-O-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl] 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 150197179
4-chloro-2-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzoic acid
CID 15840975
2,4-dibromo-3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-6-methoxyphenol
CID 18403837
5-bromo-2-chloro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]benzamide
CID 42266764
N'-(2-chlorophenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]oxamide
CID 42268915
3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3,4,5-trichlorophenyl)propanamide
CID 142695553
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3,3-dimethylbutan-2-one
CID 4122027

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-chloro-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzoic acid (CID 136550037) is 3-chloro-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-chloro-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-chloro-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzoic acid is COc1ccccc1N1CCN(Cc2c(Cl)cccc2C(=O)O)CC1.
What is the InChIKey of 3-chloro-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzoic acid?
The InChIKey is IEBXLYKPZQCJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3/c1-25-18-8-3-2-7-17(18)22-11-9-21(10-12-22)13-15-14(19(23)24)5-4-6-16(15)20/h2-8H,9-13H2,1H3,(H,23,24).
What are the key properties of 3-chloro-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzoic acid?
3-chloro-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzoic acid has a molecular weight of 360.84 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 136550037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).