4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide

C23H25N3O4 — CID 6013916

IUPAC4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
SMILESCOc1cc(/C=N\NC(=O)c2ccc(-n3c(C)ccc3C)cc2)cc(OC)c1OC
InChIInChI=1S/C23H25N3O4/c1-15-6-7-16(2)26(15)19-10-8-18(9-11-19)23(27)25-24-14-17-12-20(28-3)22(30-5)21(13-17)29-4/h6-14H,1-5H3,(H,25,27)/b24-14-
InChIKeyORQJQGBAYMVVGR-OYKKKHCWSA-N
MW407.47 g/mol
LogP3.88
Rot. Bonds7

About 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide

4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide (PubChem CID 6013916) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
PubChem CID6013916
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
SMILESCOc1cc(/C=N\NC(=O)c2ccc(-n3c(C)ccc3C)cc2)cc(OC)c1OC
InChIInChI=1S/C23H25N3O4/c1-15-6-7-16(2)26(15)19-10-8-18(9-11-19)23(27)25-24-14-17-12-20(28-3)22(30-5)21(13-17)29-4/h6-14H,1-5H3,(H,25,27)/b24-14-
InChIKeyORQJQGBAYMVVGR-OYKKKHCWSA-N
XLogP3.88
TPSA74.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-methyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 769086
3,4-dimethoxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 5335848
3-iodo-4-methoxy-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 6117559
N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 6321940
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide
CID 6030530
4-(2,5-dimethylpyrrol-1-yl)-N-(3,4,5-trimethoxyphenyl)benzamide
CID 26717528
4-(2,5-dimethylpyrrol-1-yl)-N-[(4-hydroxyphenyl)methylideneamino]benzamide
CID 4054579
4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126019920
4-(2-methylpropanoylamino)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 6245269
[4-[(Z)-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate
CID 29225530
4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzamide
CID 50856591
N-[4-[[(Z)-(3,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-3,4,5-trimethoxybenzamide
CID 6435606

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide (CID 6013916) is 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide is COc1cc(/C=N\NC(=O)c2ccc(-n3c(C)ccc3C)cc2)cc(OC)c1OC.
What is the InChIKey of 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?
The InChIKey is ORQJQGBAYMVVGR-OYKKKHCWSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-15-6-7-16(2)26(15)19-10-8-18(9-11-19)23(27)25-24-14-17-12-20(28-3)22(30-5)21(13-17)29-4/h6-14H,1-5H3,(H,25,27)/b24-14-.
What are the key properties of 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide has a molecular weight of 407.47 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 6013916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).