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

C21H19Cl2N3O2 — CID 94838004

IUPACN-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N/N=C\c2cc(C)n(-c3ccc(Cl)cc3Cl)c2C)cc1
InChIInChI=1S/C21H19Cl2N3O2/c1-13-10-16(14(2)26(13)20-9-6-17(22)11-19(20)23)12-24-25-21(27)15-4-7-18(28-3)8-5-15/h4-12H,1-3H3,(H,25,27)/b24-12-
InChIKeyQXBPBQZVCDDBRF-MSXFZWOLSA-N
MW416.31 g/mol
LogP5.17
Rot. Bonds5

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

N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methoxybenzamide (PubChem CID 94838004) has the molecular formula C21H19Cl2N3O2 and a molecular weight of 416.31 g/mol. Its IUPAC name is N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methoxybenzamide
PubChem CID94838004
Molecular FormulaC21H19Cl2N3O2
Molecular Weight416.31 g/mol
Exact Mass415.09
IUPAC NameN-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N/N=C\c2cc(C)n(-c3ccc(Cl)cc3Cl)c2C)cc1
InChIInChI=1S/C21H19Cl2N3O2/c1-13-10-16(14(2)26(13)20-9-6-17(22)11-19(20)23)12-24-25-21(27)15-4-7-18(28-3)8-5-15/h4-12H,1-3H3,(H,25,27)/b24-12-
InChIKeyQXBPBQZVCDDBRF-MSXFZWOLSA-N
XLogP5.17
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.31
LogP ≤ 55.17
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-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methoxybenzamide
CID 94838001
N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4-methoxybenzamide
CID 94838562
N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-fluorobenzamide
CID 126191590
N-[(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-propoxybenzamide
CID 133169643
N-[(Z)-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-ethoxybenzamide
CID 29148754
N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 98058689
4-chloro-N-[(Z)-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126199866
N'-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 94836793
4-chloro-N-[(Z)-[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126196070
2-anilino-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126383755
N-[(E)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-propoxybenzamide
CID 133169640
4-chloro-N-[(Z)-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylideneamino]benzamide
CID 126197864

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methoxybenzamide?
The IUPAC name of N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methoxybenzamide (CID 94838004) is N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methoxybenzamide.
What is the SMILES notation for N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methoxybenzamide?
The canonical SMILES for N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methoxybenzamide is COc1ccc(C(=O)N/N=C\c2cc(C)n(-c3ccc(Cl)cc3Cl)c2C)cc1.
What is the InChIKey of N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methoxybenzamide?
The InChIKey is QXBPBQZVCDDBRF-MSXFZWOLSA-N. The full InChI is InChI=1S/C21H19Cl2N3O2/c1-13-10-16(14(2)26(13)20-9-6-17(22)11-19(20)23)12-24-25-21(27)15-4-7-18(28-3)8-5-15/h4-12H,1-3H3,(H,25,27)/b24-12-.
What are the key properties of N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methoxybenzamide?
N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methoxybenzamide has a molecular weight of 416.31 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methoxybenzamide is sourced from PubChem (CID 94838004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).