N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-2,4-dimethoxybenzamide

C23H25N3O3 — CID 4304608

IUPACN-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NN=Cc2cc(C)n(-c3ccc(C)cc3)c2C)c(OC)c1
InChIInChI=1S/C23H25N3O3/c1-15-6-8-19(9-7-15)26-16(2)12-18(17(26)3)14-24-25-23(27)21-11-10-20(28-4)13-22(21)29-5/h6-14H,1-5H3,(H,25,27)
InChIKeyIGNJSUMJMBIESC-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.18
Rot. Bonds6

About N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-2,4-dimethoxybenzamide

N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-2,4-dimethoxybenzamide (PubChem CID 4304608) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-2,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-2,4-dimethoxybenzamide
PubChem CID4304608
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC NameN-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NN=Cc2cc(C)n(-c3ccc(C)cc3)c2C)c(OC)c1
InChIInChI=1S/C23H25N3O3/c1-15-6-8-19(9-7-15)26-16(2)12-18(17(26)3)14-24-25-23(27)21-11-10-20(28-4)13-22(21)29-5/h6-14H,1-5H3,(H,25,27)
InChIKeyIGNJSUMJMBIESC-UHFFFAOYSA-N
XLogP4.18
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxybenzamide
CID 4605846
N-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 3377882
N'-[(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 6871559
N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-2,4-dimethoxybenzamide
CID 6113425
N-[(2,5-dimethoxyphenyl)methylideneamino]-2-methoxy-4-methylbenzamide
CID 4304772
N-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 4282453
methyl 3-[3-[(Z)-[(2-hydroxy-4-methoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126397104
N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 2434148
2-(2,4-dimethylphenyl)-N-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 133143900
N-[(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-4-propoxybenzamide
CID 133169634
N-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 3971650
N-[(Z)-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126377343

Frequently Asked Questions

What is the IUPAC name of N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-2,4-dimethoxybenzamide?
The IUPAC name of N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-2,4-dimethoxybenzamide (CID 4304608) is N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-2,4-dimethoxybenzamide.
What is the SMILES notation for N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-2,4-dimethoxybenzamide?
The canonical SMILES for N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-2,4-dimethoxybenzamide is COc1ccc(C(=O)NN=Cc2cc(C)n(-c3ccc(C)cc3)c2C)c(OC)c1.
What is the InChIKey of N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-2,4-dimethoxybenzamide?
The InChIKey is IGNJSUMJMBIESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-15-6-8-19(9-7-15)26-16(2)12-18(17(26)3)14-24-25-23(27)21-11-10-20(28-4)13-22(21)29-5/h6-14H,1-5H3,(H,25,27).
What are the key properties of N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-2,4-dimethoxybenzamide?
N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-2,4-dimethoxybenzamide has a molecular weight of 391.47 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-2,4-dimethoxybenzamide is sourced from PubChem (CID 4304608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).