4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzamide

C26H26N4O2 — CID 50856591

IUPAC4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzamide
SMILESCOc1ccc(-n2c(C)ccc2/C=N/NC(=O)c2ccc(-n3c(C)ccc3C)cc2)cc1
InChIInChI=1S/C26H26N4O2/c1-18-5-6-19(2)29(18)22-11-8-21(9-12-22)26(31)28-27-17-24-10-7-20(3)30(24)23-13-15-25(32-4)16-14-23/h5-17H,1-4H3,(H,28,31)/b27-17+
InChIKeyUYVODNWMDPDLGN-WPWMEQJKSA-N
MW426.52 g/mol
LogP4.97
Rot. Bonds6

About 4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzamide

4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzamide (PubChem CID 50856591) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzamide
PubChem CID50856591
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC Name4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzamide
SMILESCOc1ccc(-n2c(C)ccc2/C=N/NC(=O)c2ccc(-n3c(C)ccc3C)cc2)cc1
InChIInChI=1S/C26H26N4O2/c1-18-5-6-19(2)29(18)22-11-8-21(9-12-22)26(31)28-27-17-24-10-7-20(3)30(24)23-13-15-25(32-4)16-14-23/h5-17H,1-4H3,(H,28,31)/b27-17+
InChIKeyUYVODNWMDPDLGN-WPWMEQJKSA-N
XLogP4.97
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.97
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

4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-(5-methyl-1-phenylpyrrol-2-yl)methylideneamino]benzamide
CID 50856364
2-fluoro-N-[(E)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzamide
CID 50856631
5-bromo-N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 50856969
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 6013916
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide
CID 6030530
N-[(Z)-[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]-4-methylbenzamide
CID 124545717
4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-[1-(4-methoxyanilino)-1-oxopropan-2-ylidene]amino]benzamide
CID 134157659
4-(2,5-dimethylpyrrol-1-yl)-N-[(4-hydroxyphenyl)methylideneamino]benzamide
CID 4054579
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]benzamide
CID 136782182
4-[2-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126239658
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
CID 5443006
4-hydroxy-N-[(Z)-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylideneamino]benzamide
CID 50857660

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzamide?
The IUPAC name of 4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzamide (CID 50856591) is 4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzamide.
What is the SMILES notation for 4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzamide?
The canonical SMILES for 4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzamide is COc1ccc(-n2c(C)ccc2/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-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzamide?
The InChIKey is UYVODNWMDPDLGN-WPWMEQJKSA-N. The full InChI is InChI=1S/C26H26N4O2/c1-18-5-6-19(2)29(18)22-11-8-21(9-12-22)26(31)28-27-17-24-10-7-20(3)30(24)23-13-15-25(32-4)16-14-23/h5-17H,1-4H3,(H,28,31)/b27-17+.
What are the key properties of 4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzamide?
4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzamide has a molecular weight of 426.52 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 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-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzamide is sourced from PubChem (CID 50856591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).