4-chloro-2-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzoic acid

C20H22ClN3O4 — CID 15840975

IUPAC4-chloro-2-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzoic acid
SMILESCOc1ccccc1N1CCN(CC(=O)Nc2cc(Cl)ccc2C(=O)O)CC1
InChIInChI=1S/C20H22ClN3O4/c1-28-18-5-3-2-4-17(18)24-10-8-23(9-11-24)13-19(25)22-16-12-14(21)6-7-15(16)20(26)27/h2-7,12H,8-11,13H2,1H3,(H,22,25)(H,26,27)
InChIKeyDJZHLTPBJSQLGQ-UHFFFAOYSA-N
MW403.87 g/mol
LogP2.81
Rot. Bonds6

About 4-chloro-2-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzoic acid

4-chloro-2-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzoic acid (PubChem CID 15840975) has the molecular formula C20H22ClN3O4 and a molecular weight of 403.87 g/mol. Its IUPAC name is 4-chloro-2-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzoic acid
PubChem CID15840975
Molecular FormulaC20H22ClN3O4
Molecular Weight403.87 g/mol
Exact Mass403.13
IUPAC Name4-chloro-2-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzoic acid
SMILESCOc1ccccc1N1CCN(CC(=O)Nc2cc(Cl)ccc2C(=O)O)CC1
InChIInChI=1S/C20H22ClN3O4/c1-28-18-5-3-2-4-17(18)24-10-8-23(9-11-24)13-19(25)22-16-12-14(21)6-7-15(16)20(26)27/h2-7,12H,8-11,13H2,1H3,(H,22,25)(H,26,27)
InChIKeyDJZHLTPBJSQLGQ-UHFFFAOYSA-N
XLogP2.81
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-chloro-2-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzoic acid with MolForge

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Related Compounds

N-(2,4-dichlorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
CID 2653668
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
CID 3955364
N-(5-chloro-2-methoxyphenyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetamide
CID 6469583
N-(3-chloro-4-methoxyphenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
CID 2264838
2-[4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 29162746
N-(3,5-dimethylphenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
CID 6457503
N-[2-(4-chlorophenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
CID 8687762
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
CID 8687213
N-(2,5-dichlorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide
CID 2120382
N-(4-aminophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide;dihydrochloride
CID 175654262
2-[4-(2,5-dichlorophenyl)piperazin-1-yl]-N-(2-ethoxyphenyl)acetamide
CID 163391607
N-(4-chloro-2-methylphenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetamide
CID 8005862

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzoic acid?
The IUPAC name of 4-chloro-2-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzoic acid (CID 15840975) is 4-chloro-2-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-2-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzoic acid is COc1ccccc1N1CCN(CC(=O)Nc2cc(Cl)ccc2C(=O)O)CC1.
What is the InChIKey of 4-chloro-2-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzoic acid?
The InChIKey is DJZHLTPBJSQLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4/c1-28-18-5-3-2-4-17(18)24-10-8-23(9-11-24)13-19(25)22-16-12-14(21)6-7-15(16)20(26)27/h2-7,12H,8-11,13H2,1H3,(H,22,25)(H,26,27).
What are the key properties of 4-chloro-2-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzoic acid?
4-chloro-2-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzoic acid has a molecular weight of 403.87 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 15840975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).