4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]benzoic acid

C19H20ClN3O3 — CID 134584439

IUPAC4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN(C(=O)N2CCNCC2)c2cccc(Cl)c2)cc1
InChIInChI=1S/C19H20ClN3O3/c20-16-2-1-3-17(12-16)23(19(26)22-10-8-21-9-11-22)13-14-4-6-15(7-5-14)18(24)25/h1-7,12,21H,8-11,13H2,(H,24,25)
InChIKeyFXAYDBXSCGCURI-UHFFFAOYSA-N
MW373.84 g/mol
LogP3.07
Rot. Bonds4

About 4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]benzoic acid

4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]benzoic acid (PubChem CID 134584439) has the molecular formula C19H20ClN3O3 and a molecular weight of 373.84 g/mol. Its IUPAC name is 4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]benzoic acid
PubChem CID134584439
Molecular FormulaC19H20ClN3O3
Molecular Weight373.84 g/mol
Exact Mass373.12
IUPAC Name4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN(C(=O)N2CCNCC2)c2cccc(Cl)c2)cc1
InChIInChI=1S/C19H20ClN3O3/c20-16-2-1-3-17(12-16)23(19(26)22-10-8-21-9-11-22)13-14-4-6-15(7-5-14)18(24)25/h1-7,12,21H,8-11,13H2,(H,24,25)
InChIKeyFXAYDBXSCGCURI-UHFFFAOYSA-N
XLogP3.07
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoic acid
CID 134584573
N-[[4-(hydrazinecarbonyl)phenyl]methyl]-N-phenylpiperazine-1-carboxamide
CID 134584488
methyl 4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate
CID 134584560
4-[[methyl(piperazine-1-carbonyl)amino]methyl]benzoic acid
CID 61405190
N-(3-chlorophenyl)-4-ethyl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]piperazine-1-carboxamide
CID 158407444
tert-butyl 4-[(3-chlorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate;methyl 6-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride
CID 160875292
4-[2-hydroxyethyl(piperazine-1-carbonyl)amino]benzoic acid
CID 61405513
4-benzyl-N-(3-chloro-4-fluorophenyl)-N-[[4-(2-hydroxyacetyl)phenyl]methyl]piperazine-1-carboxamide
CID 149266683
methyl 4-[[3-phenyl-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
CID 160695024
methyl 3-fluoro-4-[[3-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]benzoate;hydrochloride
CID 140894138
N-(3-chlorophenyl)-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 140895144
methyl 4-[[4-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate;hydrochloride
CID 140894122

Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]benzoic acid?
The IUPAC name of 4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]benzoic acid (CID 134584439) is 4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]benzoic acid?
The canonical SMILES for 4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]benzoic acid is O=C(O)c1ccc(CN(C(=O)N2CCNCC2)c2cccc(Cl)c2)cc1.
What is the InChIKey of 4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]benzoic acid?
The InChIKey is FXAYDBXSCGCURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O3/c20-16-2-1-3-17(12-16)23(19(26)22-10-8-21-9-11-22)13-14-4-6-15(7-5-14)18(24)25/h1-7,12,21H,8-11,13H2,(H,24,25).
What are the key properties of 4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]benzoic acid?
4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]benzoic acid has a molecular weight of 373.84 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]benzoic acid is sourced from PubChem (CID 134584439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).