3-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]carbonimidoyl]amino]benzoic acid

C27H29ClN4O3 — CID 46354200

IUPAC3-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]carbonimidoyl]amino]benzoic acid
SMILESCOc1cccc(C/N=C(/Nc2cccc(C(=O)O)c2)N2CCN(c3cc(Cl)ccc3C)CC2)c1
InChIInChI=1S/C27H29ClN4O3/c1-19-9-10-22(28)17-25(19)31-11-13-32(14-12-31)27(29-18-20-5-3-8-24(15-20)35-2)30-23-7-4-6-21(16-23)26(33)34/h3-10,15-17H,11-14,18H2,1-2H3,(H,29,30)(H,33,34)
InChIKeyXHOWWTPNJSAWOG-UHFFFAOYSA-N
MW493.01 g/mol
LogP5.15
Rot. Bonds6

About 3-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]carbonimidoyl]amino]benzoic acid

3-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]carbonimidoyl]amino]benzoic acid (PubChem CID 46354200) has the molecular formula C27H29ClN4O3 and a molecular weight of 493.01 g/mol. Its IUPAC name is 3-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]carbonimidoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]carbonimidoyl]amino]benzoic acid
PubChem CID46354200
Molecular FormulaC27H29ClN4O3
Molecular Weight493.01 g/mol
Exact Mass492.19
IUPAC Name3-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]carbonimidoyl]amino]benzoic acid
SMILESCOc1cccc(C/N=C(/Nc2cccc(C(=O)O)c2)N2CCN(c3cc(Cl)ccc3C)CC2)c1
InChIInChI=1S/C27H29ClN4O3/c1-19-9-10-22(28)17-25(19)31-11-13-32(14-12-31)27(29-18-20-5-3-8-24(15-20)35-2)30-23-7-4-6-21(16-23)26(33)34/h3-10,15-17H,11-14,18H2,1-2H3,(H,29,30)(H,33,34)
InChIKeyXHOWWTPNJSAWOG-UHFFFAOYSA-N
XLogP5.15
TPSA77.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.01
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[[N-benzyl-C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146059946
3-[[N-benzyl-C-[4-(2-chlorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid
CID 50801008
3-[[C-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060342
3-[[C-[4-(2-chlorophenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060285
3-[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid
CID 46354188
4-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]carbonimidoyl]amino]benzoic acid
CID 46347890
4-(2,5-dichlorophenyl)-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 113113603
4-[[C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060138
4-(5-chloro-2-methoxyphenyl)-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 113113441
3-[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)carbonimidoyl]amino]benzoic acid
CID 46354165
4-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)carbonimidoyl]amino]benzoic acid
CID 46347764
(E)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 8839845

Frequently Asked Questions

What is the IUPAC name of 3-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]carbonimidoyl]amino]benzoic acid?
The IUPAC name of 3-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]carbonimidoyl]amino]benzoic acid (CID 46354200) is 3-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]carbonimidoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]carbonimidoyl]amino]benzoic acid?
The canonical SMILES for 3-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]carbonimidoyl]amino]benzoic acid is COc1cccc(C/N=C(/Nc2cccc(C(=O)O)c2)N2CCN(c3cc(Cl)ccc3C)CC2)c1.
What is the InChIKey of 3-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]carbonimidoyl]amino]benzoic acid?
The InChIKey is XHOWWTPNJSAWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O3/c1-19-9-10-22(28)17-25(19)31-11-13-32(14-12-31)27(29-18-20-5-3-8-24(15-20)35-2)30-23-7-4-6-21(16-23)26(33)34/h3-10,15-17H,11-14,18H2,1-2H3,(H,29,30)(H,33,34).
What are the key properties of 3-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]carbonimidoyl]amino]benzoic acid?
3-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]carbonimidoyl]amino]benzoic acid has a molecular weight of 493.01 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]carbonimidoyl]amino]benzoic acid is sourced from PubChem (CID 46354200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).