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

C27H30N4O3 — CID 46347734

IUPAC4-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid
SMILESCOc1ccccc1N1CCN(/C(=N\Cc2ccc(C)cc2)Nc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C27H30N4O3/c1-20-7-9-21(10-8-20)19-28-27(29-23-13-11-22(12-14-23)26(32)33)31-17-15-30(16-18-31)24-5-3-4-6-25(24)34-2/h3-14H,15-19H2,1-2H3,(H,28,29)(H,32,33)
InChIKeyRIJMRACRYZYKAL-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.49
Rot. Bonds6

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

4-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid (PubChem CID 46347734) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 4-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid
PubChem CID46347734
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name4-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid
SMILESCOc1ccccc1N1CCN(/C(=N\Cc2ccc(C)cc2)Nc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C27H30N4O3/c1-20-7-9-21(10-8-20)19-28-27(29-23-13-11-22(12-14-23)26(32)33)31-17-15-30(16-18-31)24-5-3-4-6-25(24)34-2/h3-14H,15-19H2,1-2H3,(H,28,29)(H,32,33)
InChIKeyRIJMRACRYZYKAL-UHFFFAOYSA-N
XLogP4.49
TPSA77.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.49
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-[(4-methylphenyl)methyl]-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid
CID 46347819
N-ethyl-4-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111132954
4-[[N-benzyl-C-[4-(2-fluorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146059950
4-[[N-benzyl-C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146059946
3-[[C-[4-(2-chlorophenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060285
4-[[C-[4-(2-cyanoethyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid
CID 46347831
4-[[N-[(4-fluorophenyl)methyl]-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid
CID 46347828
4-[[C-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060134
4-[[C-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060118
3-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111132638
3-[[N-benzyl-C-[4-(2-chlorophenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid
CID 50801008
methyl 4-[[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate
CID 111132525

Frequently Asked Questions

What is the IUPAC name of 4-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid?
The IUPAC name of 4-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid (CID 46347734) is 4-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid?
The canonical SMILES for 4-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid is COc1ccccc1N1CCN(/C(=N\Cc2ccc(C)cc2)Nc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid?
The InChIKey is RIJMRACRYZYKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-20-7-9-21(10-8-20)19-28-27(29-23-13-11-22(12-14-23)26(32)33)31-17-15-30(16-18-31)24-5-3-4-6-25(24)34-2/h3-14H,15-19H2,1-2H3,(H,28,29)(H,32,33).
What are the key properties of 4-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid?
4-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid has a molecular weight of 458.56 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid is sourced from PubChem (CID 46347734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).