N-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzamide

C21H19Cl2N3O — CID 19060999

IUPACN-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzamide
SMILESCc1ccccc1C(=O)N/N=C/c1cc(C)n(-c2ccc(Cl)c(Cl)c2)c1C
InChIInChI=1S/C21H19Cl2N3O/c1-13-6-4-5-7-18(13)21(27)25-24-12-16-10-14(2)26(15(16)3)17-8-9-19(22)20(23)11-17/h4-12H,1-3H3,(H,25,27)/b24-12+
InChIKeyCOXGOIDJNXYKHP-WYMPLXKRSA-N
MW400.31 g/mol
LogP5.47
Rot. Bonds4

About N-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzamide

N-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzamide (PubChem CID 19060999) has the molecular formula C21H19Cl2N3O and a molecular weight of 400.31 g/mol. Its IUPAC name is N-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzamide
PubChem CID19060999
Molecular FormulaC21H19Cl2N3O
Molecular Weight400.31 g/mol
Exact Mass399.09
IUPAC NameN-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzamide
SMILESCc1ccccc1C(=O)N/N=C/c1cc(C)n(-c2ccc(Cl)c(Cl)c2)c1C
InChIInChI=1S/C21H19Cl2N3O/c1-13-6-4-5-7-18(13)21(27)25-24-12-16-10-14(2)26(15(16)3)17-8-9-19(22)20(23)11-17/h4-12H,1-3H3,(H,25,27)/b24-12+
InChIKeyCOXGOIDJNXYKHP-WYMPLXKRSA-N
XLogP5.47
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.31
LogP ≤ 55.47
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

N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126001756
2-bromo-N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 17245346
4-(benzylsulfanylmethyl)-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 92851065
N'-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide
CID 94836817
N'-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 94836845
N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-ethoxybenzamide
CID 29148738
3,4-dichloro-N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 94845483
N-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxybenzamide
CID 3650834
N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 7929317
2-bromo-N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 94845484
2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126193611
2-chloro-4-[3-[(Z)-[[4-(2,5-diphenylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 124534054

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzamide?
The IUPAC name of N-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzamide (CID 19060999) is N-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzamide.
What is the SMILES notation for N-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzamide?
The canonical SMILES for N-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzamide is Cc1ccccc1C(=O)N/N=C/c1cc(C)n(-c2ccc(Cl)c(Cl)c2)c1C.
What is the InChIKey of N-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzamide?
The InChIKey is COXGOIDJNXYKHP-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H19Cl2N3O/c1-13-6-4-5-7-18(13)21(27)25-24-12-16-10-14(2)26(15(16)3)17-8-9-19(22)20(23)11-17/h4-12H,1-3H3,(H,25,27)/b24-12+.
What are the key properties of N-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzamide?
N-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzamide has a molecular weight of 400.31 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzamide is sourced from PubChem (CID 19060999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).