N-[(E)-1-(4-cyanophenyl)ethylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide

C22H20N4O — CID 16553524

IUPACN-[(E)-1-(4-cyanophenyl)ethylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
SMILESC/C(=N\NC(=O)c1ccc(-n2c(C)ccc2C)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C22H20N4O/c1-15-4-5-16(2)26(15)21-12-10-20(11-13-21)22(27)25-24-17(3)19-8-6-18(14-23)7-9-19/h4-13H,1-3H3,(H,25,27)/b24-17+
InChIKeyMGEIIGVQTUVKBM-JJIBRWJFSA-N
MW356.43 g/mol
LogP4.12
Rot. Bonds4

About N-[(E)-1-(4-cyanophenyl)ethylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide

N-[(E)-1-(4-cyanophenyl)ethylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide (PubChem CID 16553524) has the molecular formula C22H20N4O and a molecular weight of 356.43 g/mol. Its IUPAC name is N-[(E)-1-(4-cyanophenyl)ethylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(E)-1-(4-cyanophenyl)ethylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
PubChem CID16553524
Molecular FormulaC22H20N4O
Molecular Weight356.43 g/mol
Exact Mass356.16
IUPAC NameN-[(E)-1-(4-cyanophenyl)ethylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
SMILESC/C(=N\NC(=O)c1ccc(-n2c(C)ccc2C)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C22H20N4O/c1-15-4-5-16(2)26(15)21-12-10-20(11-13-21)22(27)25-24-17(3)19-8-6-18(14-23)7-9-19/h4-13H,1-3H3,(H,25,27)/b24-17+
InChIKeyMGEIIGVQTUVKBM-JJIBRWJFSA-N
XLogP4.12
TPSA70.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(E)-1-(4-cyanophenyl)ethylideneamino]-4-propoxybenzamide
CID 133169937
4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-1-(2-fluorophenyl)ethylideneamino]benzamide
CID 16553532
methyl N-[(E)-1-(4-cyanophenyl)ethylideneamino]carbamate
CID 18526403
2-chloro-N-[1-(4-cyanophenyl)ethylideneamino]benzamide
CID 5254182
N-[1-(4-cyanophenyl)ethylideneamino]-2-methylimidazo[1,2-a]pyridine-3-carboxamide
CID 3663638
4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-1-[4-(furan-2-ylmethylsulfamoyl)phenyl]ethylideneamino]benzamide
CID 16553513
[(Z)-1-(4-cyanophenyl)ethylideneamino]thiourea
CID 23024449
N-[(Z)-1-[4-(cyanomethoxy)phenyl]ethylideneamino]-4-methylbenzamide
CID 9175311
N-[1-(4-cyanophenyl)ethylideneamino]-4-[(2-phenylphenoxy)methyl]benzamide
CID 3428420
1-[1-(4-cyanophenyl)ethylideneamino]-3-methylthiourea
CID 4536463
1-N,4-N-bis[(E)-1-(4-chlorophenyl)ethylideneamino]benzene-1,4-dicarboxamide
CID 5338733
1-N,4-N-bis[1-(4-aminophenyl)ethylideneamino]benzene-1,4-dicarboxamide
CID 4998105

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-cyanophenyl)ethylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide?
The IUPAC name of N-[(E)-1-(4-cyanophenyl)ethylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide (CID 16553524) is N-[(E)-1-(4-cyanophenyl)ethylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide.
What is the SMILES notation for N-[(E)-1-(4-cyanophenyl)ethylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide?
The canonical SMILES for N-[(E)-1-(4-cyanophenyl)ethylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide is C/C(=N\NC(=O)c1ccc(-n2c(C)ccc2C)cc1)c1ccc(C#N)cc1.
What is the InChIKey of N-[(E)-1-(4-cyanophenyl)ethylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide?
The InChIKey is MGEIIGVQTUVKBM-JJIBRWJFSA-N. The full InChI is InChI=1S/C22H20N4O/c1-15-4-5-16(2)26(15)21-12-10-20(11-13-21)22(27)25-24-17(3)19-8-6-18(14-23)7-9-19/h4-13H,1-3H3,(H,25,27)/b24-17+.
What are the key properties of N-[(E)-1-(4-cyanophenyl)ethylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide?
N-[(E)-1-(4-cyanophenyl)ethylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide has a molecular weight of 356.43 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-cyanophenyl)ethylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide is sourced from PubChem (CID 16553524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).