[2-[C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] 4-chlorobenzoate

C26H20ClN3O3 — CID 4062894

IUPAC[2-[C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] 4-chlorobenzoate
SMILESCC(=NNC(=O)c1ccc(-n2cccc2)cc1)c1ccccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H20ClN3O3/c1-18(28-29-25(31)19-10-14-22(15-11-19)30-16-4-5-17-30)23-6-2-3-7-24(23)33-26(32)20-8-12-21(27)13-9-20/h2-17H,1H3,(H,29,31)
InChIKeyILNBBJGHZUZRDM-UHFFFAOYSA-N
MW457.92 g/mol
LogP5.50
Rot. Bonds6

About [2-[C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] 4-chlorobenzoate

[2-[C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] 4-chlorobenzoate (PubChem CID 4062894) has the molecular formula C26H20ClN3O3 and a molecular weight of 457.92 g/mol. Its IUPAC name is [2-[C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-[C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] 4-chlorobenzoate
PubChem CID4062894
Molecular FormulaC26H20ClN3O3
Molecular Weight457.92 g/mol
Exact Mass457.12
IUPAC Name[2-[C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] 4-chlorobenzoate
SMILESCC(=NNC(=O)c1ccc(-n2cccc2)cc1)c1ccccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H20ClN3O3/c1-18(28-29-25(31)19-10-14-22(15-11-19)30-16-4-5-17-30)23-6-2-3-7-24(23)33-26(32)20-8-12-21(27)13-9-20/h2-17H,1H3,(H,29,31)
InChIKeyILNBBJGHZUZRDM-UHFFFAOYSA-N
XLogP5.50
TPSA72.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.92
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] benzoate
CID 19659089
[2-[(E)-N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate
CID 19659512
N-[1-(4-chlorophenyl)ethylideneamino]-2-pyrrol-1-ylbenzamide
CID 4578193
N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-4-pyrrol-1-ylbenzamide
CID 136690135
N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-4-pyrrol-1-ylbenzamide
CID 5412321
1-N,4-N-bis[(E)-1-(4-chlorophenyl)ethylideneamino]benzene-1,4-dicarboxamide
CID 5338733
[2-[(E)-C-methyl-N-[(2-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] thiophene-2-carboxylate
CID 19659210
[2-methoxy-4-[(E)-C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] 3-methylbenzoate
CID 19661350
N-(1-pyridin-4-ylethylideneamino)-4-pyrrol-1-ylbenzamide
CID 3606783
[2-[(E)-N-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate
CID 19659864
[2-[(propan-2-ylideneamino)carbamoyl]phenyl] benzoate
CID 134106610
N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-4-pyrrol-1-ylbenzamide
CID 135554267

Frequently Asked Questions

What is the IUPAC name of [2-[C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [2-[C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] 4-chlorobenzoate (CID 4062894) is [2-[C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [2-[C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [2-[C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] 4-chlorobenzoate is CC(=NNC(=O)c1ccc(-n2cccc2)cc1)c1ccccc1OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-[C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] 4-chlorobenzoate?
The InChIKey is ILNBBJGHZUZRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O3/c1-18(28-29-25(31)19-10-14-22(15-11-19)30-16-4-5-17-30)23-6-2-3-7-24(23)33-26(32)20-8-12-21(27)13-9-20/h2-17H,1H3,(H,29,31).
What are the key properties of [2-[C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] 4-chlorobenzoate?
[2-[C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] 4-chlorobenzoate has a molecular weight of 457.92 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 4062894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).