4-(4-chlorophenyl)-1-[(E)-dimethylaminomethylideneamino]-N-(4-hydroxy-3-methoxyphenyl)pyrrole-2-carboxamide

C21H21ClN4O3 — CID 88902129

IUPAC4-(4-chlorophenyl)-1-[(E)-dimethylaminomethylideneamino]-N-(4-hydroxy-3-methoxyphenyl)pyrrole-2-carboxamide
SMILESCOc1cc(NC(=O)c2cc(-c3ccc(Cl)cc3)cn2/N=C/N(C)C)ccc1O
InChIInChI=1S/C21H21ClN4O3/c1-25(2)13-23-26-12-15(14-4-6-16(22)7-5-14)10-18(26)21(28)24-17-8-9-19(27)20(11-17)29-3/h4-13,27H,1-3H3,(H,24,28)/b23-13+
InChIKeyXPEVBTVJBOVWQS-YDZHTSKRSA-N
MW412.88 g/mol
LogP4.13
Rot. Bonds6

About 4-(4-chlorophenyl)-1-[(E)-dimethylaminomethylideneamino]-N-(4-hydroxy-3-methoxyphenyl)pyrrole-2-carboxamide

4-(4-chlorophenyl)-1-[(E)-dimethylaminomethylideneamino]-N-(4-hydroxy-3-methoxyphenyl)pyrrole-2-carboxamide (PubChem CID 88902129) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-[(E)-dimethylaminomethylideneamino]-N-(4-hydroxy-3-methoxyphenyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1-[(E)-dimethylaminomethylideneamino]-N-(4-hydroxy-3-methoxyphenyl)pyrrole-2-carboxamide
PubChem CID88902129
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC Name4-(4-chlorophenyl)-1-[(E)-dimethylaminomethylideneamino]-N-(4-hydroxy-3-methoxyphenyl)pyrrole-2-carboxamide
SMILESCOc1cc(NC(=O)c2cc(-c3ccc(Cl)cc3)cn2/N=C/N(C)C)ccc1O
InChIInChI=1S/C21H21ClN4O3/c1-25(2)13-23-26-12-15(14-4-6-16(22)7-5-14)10-18(26)21(28)24-17-8-9-19(27)20(11-17)29-3/h4-13,27H,1-3H3,(H,24,28)/b23-13+
InChIKeyXPEVBTVJBOVWQS-YDZHTSKRSA-N
XLogP4.13
TPSA79.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1-[(E)-dimethylaminomethylideneamino]-N-(4-hydroxy-3-methoxyphenyl)pyrrole-2-carboxamide?
The IUPAC name of 4-(4-chlorophenyl)-1-[(E)-dimethylaminomethylideneamino]-N-(4-hydroxy-3-methoxyphenyl)pyrrole-2-carboxamide (CID 88902129) is 4-(4-chlorophenyl)-1-[(E)-dimethylaminomethylideneamino]-N-(4-hydroxy-3-methoxyphenyl)pyrrole-2-carboxamide.
What is the SMILES notation for 4-(4-chlorophenyl)-1-[(E)-dimethylaminomethylideneamino]-N-(4-hydroxy-3-methoxyphenyl)pyrrole-2-carboxamide?
The canonical SMILES for 4-(4-chlorophenyl)-1-[(E)-dimethylaminomethylideneamino]-N-(4-hydroxy-3-methoxyphenyl)pyrrole-2-carboxamide is COc1cc(NC(=O)c2cc(-c3ccc(Cl)cc3)cn2/N=C/N(C)C)ccc1O.
What is the InChIKey of 4-(4-chlorophenyl)-1-[(E)-dimethylaminomethylideneamino]-N-(4-hydroxy-3-methoxyphenyl)pyrrole-2-carboxamide?
The InChIKey is XPEVBTVJBOVWQS-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c1-25(2)13-23-26-12-15(14-4-6-16(22)7-5-14)10-18(26)21(28)24-17-8-9-19(27)20(11-17)29-3/h4-13,27H,1-3H3,(H,24,28)/b23-13+.
What are the key properties of 4-(4-chlorophenyl)-1-[(E)-dimethylaminomethylideneamino]-N-(4-hydroxy-3-methoxyphenyl)pyrrole-2-carboxamide?
4-(4-chlorophenyl)-1-[(E)-dimethylaminomethylideneamino]-N-(4-hydroxy-3-methoxyphenyl)pyrrole-2-carboxamide has a molecular weight of 412.88 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-1-[(E)-dimethylaminomethylideneamino]-N-(4-hydroxy-3-methoxyphenyl)pyrrole-2-carboxamide is sourced from PubChem (CID 88902129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).