[4-[(E)-C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] benzoate

C26H21N3O3 — CID 19659089

IUPAC[4-[(E)-C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] benzoate
SMILESC/C(=N\NC(=O)c1ccc(-n2cccc2)cc1)c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C26H21N3O3/c1-19(20-11-15-24(16-12-20)32-26(31)22-7-3-2-4-8-22)27-28-25(30)21-9-13-23(14-10-21)29-17-5-6-18-29/h2-18H,1H3,(H,28,30)/b27-19+
InChIKeyXHGVSYHTOVEGEY-ZXVVBBHZSA-N
MW423.47 g/mol
LogP4.85
Rot. Bonds6

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

[4-[(E)-C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] benzoate (PubChem CID 19659089) has the molecular formula C26H21N3O3 and a molecular weight of 423.47 g/mol. Its IUPAC name is [4-[(E)-C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[(E)-C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] benzoate
PubChem CID19659089
Molecular FormulaC26H21N3O3
Molecular Weight423.47 g/mol
Exact Mass423.16
IUPAC Name[4-[(E)-C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] benzoate
SMILESC/C(=N\NC(=O)c1ccc(-n2cccc2)cc1)c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C26H21N3O3/c1-19(20-11-15-24(16-12-20)32-26(31)22-7-3-2-4-8-22)27-28-25(30)21-9-13-23(14-10-21)29-17-5-6-18-29/h2-18H,1H3,(H,28,30)/b27-19+
InChIKeyXHGVSYHTOVEGEY-ZXVVBBHZSA-N
XLogP4.85
TPSA72.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.85
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

N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-4-pyrrol-1-ylbenzamide
CID 5412321
N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-4-pyrrol-1-ylbenzamide
CID 136690135
N-[1-[4-(2-amino-2-oxoethoxy)phenyl]ethylideneamino]-4-pyrrol-1-ylbenzamide
CID 4590770
[2-[C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] 4-chlorobenzoate
CID 4062894
N-(1-pyridin-4-ylethylideneamino)-4-pyrrol-1-ylbenzamide
CID 3606783
N-[(Z)-1-(4-phenoxyphenyl)ethylideneamino]benzamide
CID 5418111
N-[(Z)-1-phenylethylideneamino]-4-propan-2-yloxybenzamide
CID 9215513
N-[1-(4-ethoxyphenyl)ethylideneamino]benzamide
CID 912000
[2-methoxy-4-[(E)-C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] 3-methylbenzoate
CID 19661350
N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-4-phenylbenzamide
CID 5496134
N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-4-pyrrol-1-ylbenzamide
CID 135554267
N-[(E)-1-phenylethylideneamino]-4-prop-2-enoxybenzamide
CID 6232405

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] benzoate?
The IUPAC name of [4-[(E)-C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] benzoate (CID 19659089) is [4-[(E)-C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] benzoate.
What is the SMILES notation for [4-[(E)-C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] benzoate?
The canonical SMILES for [4-[(E)-C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] benzoate is C/C(=N\NC(=O)c1ccc(-n2cccc2)cc1)c1ccc(OC(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[(E)-C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] benzoate?
The InChIKey is XHGVSYHTOVEGEY-ZXVVBBHZSA-N. The full InChI is InChI=1S/C26H21N3O3/c1-19(20-11-15-24(16-12-20)32-26(31)22-7-3-2-4-8-22)27-28-25(30)21-9-13-23(14-10-21)29-17-5-6-18-29/h2-18H,1H3,(H,28,30)/b27-19+.
What are the key properties of [4-[(E)-C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] benzoate?
[4-[(E)-C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] benzoate has a molecular weight of 423.47 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] benzoate is sourced from PubChem (CID 19659089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).