[2-methoxy-4-[(E)-C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] 3-methylbenzoate

C28H25N3O4 — CID 19661350

IUPAC[2-methoxy-4-[(E)-C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] 3-methylbenzoate
SMILESCOc1cc(/C(C)=N/NC(=O)c2ccc(-n3cccc3)cc2)ccc1OC(=O)c1cccc(C)c1
InChIInChI=1S/C28H25N3O4/c1-19-7-6-8-23(17-19)28(33)35-25-14-11-22(18-26(25)34-3)20(2)29-30-27(32)21-9-12-24(13-10-21)31-15-4-5-16-31/h4-18H,1-3H3,(H,30,32)/b29-20+
InChIKeyCWURMASRNDSBNF-ZTKZIYFRSA-N
MW467.53 g/mol
LogP5.17
Rot. Bonds7

About [2-methoxy-4-[(E)-C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] 3-methylbenzoate

[2-methoxy-4-[(E)-C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] 3-methylbenzoate (PubChem CID 19661350) has the molecular formula C28H25N3O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] 3-methylbenzoate
PubChem CID19661350
Molecular FormulaC28H25N3O4
Molecular Weight467.53 g/mol
Exact Mass467.18
IUPAC Name[2-methoxy-4-[(E)-C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] 3-methylbenzoate
SMILESCOc1cc(/C(C)=N/NC(=O)c2ccc(-n3cccc3)cc2)ccc1OC(=O)c1cccc(C)c1
InChIInChI=1S/C28H25N3O4/c1-19-7-6-8-23(17-19)28(33)35-25-14-11-22(18-26(25)34-3)20(2)29-30-27(32)21-9-12-24(13-10-21)31-15-4-5-16-31/h4-18H,1-3H3,(H,30,32)/b29-20+
InChIKeyCWURMASRNDSBNF-ZTKZIYFRSA-N
XLogP5.17
TPSA81.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.53
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-4-pyrrol-1-ylbenzamide
CID 135554267
[4-[N-[[2-(4-bromoanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 3-methylbenzoate
CID 4059758
N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-4-pyrrol-1-ylbenzamide
CID 5412321
[4-[(E)-C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] benzoate
CID 19659089
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-fluorobenzamide
CID 3543843
[2-[C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] 4-chlorobenzoate
CID 4062894
N-[1-(4-imidazol-1-ylphenyl)ethylideneamino]-3,4-dimethoxybenzamide
CID 3484364
4-bromo-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide
CID 4085100
N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-4-pyrrol-1-ylbenzamide
CID 136690135
N-[1-(2,4-dimethylphenyl)ethylideneamino]-3,4-dimethoxybenzamide
CID 3627864
N-(1-pyridin-4-ylethylideneamino)-4-pyrrol-1-ylbenzamide
CID 3606783
3-methyl-N-[1-(4-propylphenyl)ethylideneamino]benzamide
CID 4218759

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] 3-methylbenzoate?
The IUPAC name of [2-methoxy-4-[(E)-C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] 3-methylbenzoate (CID 19661350) is [2-methoxy-4-[(E)-C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] 3-methylbenzoate.
What is the SMILES notation for [2-methoxy-4-[(E)-C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] 3-methylbenzoate?
The canonical SMILES for [2-methoxy-4-[(E)-C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] 3-methylbenzoate is COc1cc(/C(C)=N/NC(=O)c2ccc(-n3cccc3)cc2)ccc1OC(=O)c1cccc(C)c1.
What is the InChIKey of [2-methoxy-4-[(E)-C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] 3-methylbenzoate?
The InChIKey is CWURMASRNDSBNF-ZTKZIYFRSA-N. The full InChI is InChI=1S/C28H25N3O4/c1-19-7-6-8-23(17-19)28(33)35-25-14-11-22(18-26(25)34-3)20(2)29-30-27(32)21-9-12-24(13-10-21)31-15-4-5-16-31/h4-18H,1-3H3,(H,30,32)/b29-20+.
What are the key properties of [2-methoxy-4-[(E)-C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] 3-methylbenzoate?
[2-methoxy-4-[(E)-C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] 3-methylbenzoate has a molecular weight of 467.53 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] 3-methylbenzoate is sourced from PubChem (CID 19661350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).