4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-[1-(4-methoxyanilino)-1-oxopropan-2-ylidene]amino]benzamide

C23H24N4O3 — CID 134157659

IUPAC4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-[1-(4-methoxyanilino)-1-oxopropan-2-ylidene]amino]benzamide
SMILESCOc1ccc(NC(=O)/C(C)=N/NC(=O)c2ccc(-n3c(C)ccc3C)cc2)cc1
InChIInChI=1S/C23H24N4O3/c1-15-5-6-16(2)27(15)20-11-7-18(8-12-20)23(29)26-25-17(3)22(28)24-19-9-13-21(30-4)14-10-19/h5-14H,1-4H3,(H,24,28)(H,26,29)/b25-17+
InChIKeyWMAGLIMKJVFEAR-KOEQRZSOSA-N
MW404.47 g/mol
LogP3.85
Rot. Bonds6

About 4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-[1-(4-methoxyanilino)-1-oxopropan-2-ylidene]amino]benzamide

4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-[1-(4-methoxyanilino)-1-oxopropan-2-ylidene]amino]benzamide (PubChem CID 134157659) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-[1-(4-methoxyanilino)-1-oxopropan-2-ylidene]amino]benzamide.

Molecular Properties

Compound Name4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-[1-(4-methoxyanilino)-1-oxopropan-2-ylidene]amino]benzamide
PubChem CID134157659
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-[1-(4-methoxyanilino)-1-oxopropan-2-ylidene]amino]benzamide
SMILESCOc1ccc(NC(=O)/C(C)=N/NC(=O)c2ccc(-n3c(C)ccc3C)cc2)cc1
InChIInChI=1S/C23H24N4O3/c1-15-5-6-16(2)27(15)20-11-7-18(8-12-20)23(29)26-25-17(3)22(28)24-19-9-13-21(30-4)14-10-19/h5-14H,1-4H3,(H,24,28)(H,26,29)/b25-17+
InChIKeyWMAGLIMKJVFEAR-KOEQRZSOSA-N
XLogP3.85
TPSA84.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.85
H-Bond Donors ≤ 52
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

4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzamide
CID 50856591
4-benzamido-N-[1-(4-methoxyphenyl)ethylideneamino]benzamide
CID 3289478
4-[(4-chlorobenzoyl)amino]-N-[1-(4-methoxyphenyl)ethylideneamino]benzamide
CID 4633062
N-(4-methoxyphenyl)-N'-[1-(4-methylphenyl)ethylideneamino]oxamide
CID 3377445
N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-4-pyrrol-1-ylbenzamide
CID 5412321
N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethylideneamino]-4-methoxybenzamide
CID 3473892
N-[(E)-1-(4-cyanophenyl)ethylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
CID 16553524
N-[(Z)-(4-anilino-4-oxobutan-2-ylidene)amino]-4-methoxybenzamide
CID 6382258
4-(2,5-dimethylpyrrol-1-yl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide
CID 7916056
4-(2,5-dimethylpyrrol-1-yl)-N-(3,4,5-trimethoxyphenyl)benzamide
CID 26717528
4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-1-(2-fluorophenyl)ethylideneamino]benzamide
CID 16553532
3,4-dimethoxy-N-[(Z)-[4-(4-methoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 6035808

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-[1-(4-methoxyanilino)-1-oxopropan-2-ylidene]amino]benzamide?
The IUPAC name of 4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-[1-(4-methoxyanilino)-1-oxopropan-2-ylidene]amino]benzamide (CID 134157659) is 4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-[1-(4-methoxyanilino)-1-oxopropan-2-ylidene]amino]benzamide.
What is the SMILES notation for 4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-[1-(4-methoxyanilino)-1-oxopropan-2-ylidene]amino]benzamide?
The canonical SMILES for 4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-[1-(4-methoxyanilino)-1-oxopropan-2-ylidene]amino]benzamide is COc1ccc(NC(=O)/C(C)=N/NC(=O)c2ccc(-n3c(C)ccc3C)cc2)cc1.
What is the InChIKey of 4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-[1-(4-methoxyanilino)-1-oxopropan-2-ylidene]amino]benzamide?
The InChIKey is WMAGLIMKJVFEAR-KOEQRZSOSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-15-5-6-16(2)27(15)20-11-7-18(8-12-20)23(29)26-25-17(3)22(28)24-19-9-13-21(30-4)14-10-19/h5-14H,1-4H3,(H,24,28)(H,26,29)/b25-17+.
What are the key properties of 4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-[1-(4-methoxyanilino)-1-oxopropan-2-ylidene]amino]benzamide?
4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-[1-(4-methoxyanilino)-1-oxopropan-2-ylidene]amino]benzamide has a molecular weight of 404.47 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-[1-(4-methoxyanilino)-1-oxopropan-2-ylidene]amino]benzamide is sourced from PubChem (CID 134157659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).