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

C21H21N3O — CID 6030530

IUPAC4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide
SMILESCc1ccc(/C=N\NC(=O)c2ccc(-n3c(C)ccc3C)cc2)cc1
InChIInChI=1S/C21H21N3O/c1-15-4-8-18(9-5-15)14-22-23-21(25)19-10-12-20(13-11-19)24-16(2)6-7-17(24)3/h4-14H,1-3H3,(H,23,25)/b22-14-
InChIKeyZTDQVWWCODTVER-HMAPJEAMSA-N
MW331.42 g/mol
LogP4.17
Rot. Bonds4

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

4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide (PubChem CID 6030530) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide
PubChem CID6030530
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide
SMILESCc1ccc(/C=N\NC(=O)c2ccc(-n3c(C)ccc3C)cc2)cc1
InChIInChI=1S/C21H21N3O/c1-15-4-8-18(9-5-15)14-22-23-21(25)19-10-12-20(13-11-19)24-16(2)6-7-17(24)3/h4-14H,1-3H3,(H,23,25)/b22-14-
InChIKeyZTDQVWWCODTVER-HMAPJEAMSA-N
XLogP4.17
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(4-hydroxyphenyl)methylideneamino]benzamide
CID 4054579
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
CID 5443006
4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-(5-methyl-1-phenylpyrrol-2-yl)methylideneamino]benzamide
CID 50856364
N-[(Z)-(4-fluorophenyl)methylideneamino]-4-methylbenzamide
CID 5405739
4-hydroxy-N-[(4-methylphenyl)methylideneamino]benzamide
CID 789070
4-(2,5-dimethylpyrrol-1-yl)-N-(pyridin-3-ylmethylideneamino)benzamide
CID 3478263
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 6013916
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]benzamide
CID 136782182
4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126019920
[4-[[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 5070011
4-methyl-N-[(4-methylsulfanylphenyl)methylideneamino]benzamide
CID 913551
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 6024301

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide?
The IUPAC name of 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide (CID 6030530) is 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide is Cc1ccc(/C=N\NC(=O)c2ccc(-n3c(C)ccc3C)cc2)cc1.
What is the InChIKey of 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide?
The InChIKey is ZTDQVWWCODTVER-HMAPJEAMSA-N. The full InChI is InChI=1S/C21H21N3O/c1-15-4-8-18(9-5-15)14-22-23-21(25)19-10-12-20(13-11-19)24-16(2)6-7-17(24)3/h4-14H,1-3H3,(H,23,25)/b22-14-.
What are the key properties of 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide?
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide has a molecular weight of 331.42 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide is sourced from PubChem (CID 6030530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).