4-bromo-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-1H-pyrrole-2-carboxamide

C16H16BrN3O — CID 60955400

IUPAC4-bromo-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-1H-pyrrole-2-carboxamide
SMILESCc1cc(C)cc(N(CCC#N)C(=O)c2cc(Br)c[nH]2)c1
InChIInChI=1S/C16H16BrN3O/c1-11-6-12(2)8-14(7-11)20(5-3-4-18)16(21)15-9-13(17)10-19-15/h6-10,19H,3,5H2,1-2H3
InChIKeyXGSAPTGXYXYQSE-UHFFFAOYSA-N
MW346.23 g/mol
LogP3.95
Rot. Bonds4

About 4-bromo-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-1H-pyrrole-2-carboxamide

4-bromo-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-1H-pyrrole-2-carboxamide (PubChem CID 60955400) has the molecular formula C16H16BrN3O and a molecular weight of 346.23 g/mol. Its IUPAC name is 4-bromo-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-1H-pyrrole-2-carboxamide
PubChem CID60955400
Molecular FormulaC16H16BrN3O
Molecular Weight346.23 g/mol
Exact Mass345.05
IUPAC Name4-bromo-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-1H-pyrrole-2-carboxamide
SMILESCc1cc(C)cc(N(CCC#N)C(=O)c2cc(Br)c[nH]2)c1
InChIInChI=1S/C16H16BrN3O/c1-11-6-12(2)8-14(7-11)20(5-3-4-18)16(21)15-9-13(17)10-19-15/h6-10,19H,3,5H2,1-2H3
InChIKeyXGSAPTGXYXYQSE-UHFFFAOYSA-N
XLogP3.95
TPSA59.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-(2-cyanoethyl)-N-propan-2-yl-1H-pyrrole-2-carboxamide
CID 55026442
2-bromo-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide
CID 63679867
2-chloro-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide
CID 2393435
4-bromo-N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide
CID 60954321
4-[(4-bromo-1H-pyrrole-2-carbonyl)-(2-hydroxyethyl)amino]benzoic acid
CID 60831427
4-bromo-N-ethyl-N-(4-fluorophenyl)-1H-pyrrole-2-carboxamide
CID 60667423
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 16525362
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
CID 2404750
4-O-[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851593
N-(2-cyanoethyl)-2-(2,6-dimethylmorpholin-4-yl)-N-(3,5-dimethylphenyl)acetamide
CID 51173567
N,N-bis(2-cyanoethyl)-2-(3,5-dimethylanilino)acetamide
CID 78822153
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 24980694

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-1H-pyrrole-2-carboxamide (CID 60955400) is 4-bromo-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-1H-pyrrole-2-carboxamide is Cc1cc(C)cc(N(CCC#N)C(=O)c2cc(Br)c[nH]2)c1.
What is the InChIKey of 4-bromo-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-1H-pyrrole-2-carboxamide?
The InChIKey is XGSAPTGXYXYQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O/c1-11-6-12(2)8-14(7-11)20(5-3-4-18)16(21)15-9-13(17)10-19-15/h6-10,19H,3,5H2,1-2H3.
What are the key properties of 4-bromo-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-1H-pyrrole-2-carboxamide?
4-bromo-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-1H-pyrrole-2-carboxamide has a molecular weight of 346.23 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 60955400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).