5-[(Z)-2-(2-bromophenyl)-2-cyanoethenyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

C22H27BrN4O — CID 46219392

IUPAC5-[(Z)-2-(2-bromophenyl)-2-cyanoethenyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C(\C#N)c2ccccc2Br)c1C
InChIInChI=1S/C22H27BrN4O/c1-5-27(6-2)12-11-25-22(28)21-15(3)20(26-16(21)4)13-17(14-24)18-9-7-8-10-19(18)23/h7-10,13,26H,5-6,11-12H2,1-4H3,(H,25,28)/b17-13+
InChIKeyCAAPQZPTNKTFCU-GHRIWEEISA-N
MW443.39 g/mol
LogP4.53
Rot. Bonds8

About 5-[(Z)-2-(2-bromophenyl)-2-cyanoethenyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

5-[(Z)-2-(2-bromophenyl)-2-cyanoethenyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 46219392) has the molecular formula C22H27BrN4O and a molecular weight of 443.39 g/mol. Its IUPAC name is 5-[(Z)-2-(2-bromophenyl)-2-cyanoethenyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[(Z)-2-(2-bromophenyl)-2-cyanoethenyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
PubChem CID46219392
Molecular FormulaC22H27BrN4O
Molecular Weight443.39 g/mol
Exact Mass442.14
IUPAC Name5-[(Z)-2-(2-bromophenyl)-2-cyanoethenyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C(\C#N)c2ccccc2Br)c1C
InChIInChI=1S/C22H27BrN4O/c1-5-27(6-2)12-11-25-22(28)21-15(3)20(26-16(21)4)13-17(14-24)18-9-7-8-10-19(18)23/h7-10,13,26H,5-6,11-12H2,1-4H3,(H,25,28)/b17-13+
InChIKeyCAAPQZPTNKTFCU-GHRIWEEISA-N
XLogP4.53
TPSA71.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-(2-bromophenyl)-2-cyanoethenyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-[(Z)-2-(2-bromophenyl)-2-cyanoethenyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 46219392) is 5-[(Z)-2-(2-bromophenyl)-2-cyanoethenyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-[(Z)-2-(2-bromophenyl)-2-cyanoethenyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-[(Z)-2-(2-bromophenyl)-2-cyanoethenyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C(\C#N)c2ccccc2Br)c1C.
What is the InChIKey of 5-[(Z)-2-(2-bromophenyl)-2-cyanoethenyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The InChIKey is CAAPQZPTNKTFCU-GHRIWEEISA-N. The full InChI is InChI=1S/C22H27BrN4O/c1-5-27(6-2)12-11-25-22(28)21-15(3)20(26-16(21)4)13-17(14-24)18-9-7-8-10-19(18)23/h7-10,13,26H,5-6,11-12H2,1-4H3,(H,25,28)/b17-13+.
What are the key properties of 5-[(Z)-2-(2-bromophenyl)-2-cyanoethenyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
5-[(Z)-2-(2-bromophenyl)-2-cyanoethenyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 443.39 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-2-(2-bromophenyl)-2-cyanoethenyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 46219392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).