3-cyano-1-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)pyrrole-2-carboxamide

C19H23N3O3 — CID 42748453

IUPAC3-cyano-1-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)pyrrole-2-carboxamide
SMILESCOc1ccc(-n2ccc(C#N)c2C(=O)NCCC(C)C)c(OC)c1
InChIInChI=1S/C19H23N3O3/c1-13(2)7-9-21-19(23)18-14(12-20)8-10-22(18)16-6-5-15(24-3)11-17(16)25-4/h5-6,8,10-11,13H,7,9H2,1-4H3,(H,21,23)
InChIKeyKIVNNNZGUHAQSJ-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.14
Rot. Bonds7

About 3-cyano-1-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)pyrrole-2-carboxamide

3-cyano-1-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)pyrrole-2-carboxamide (PubChem CID 42748453) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 3-cyano-1-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name3-cyano-1-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)pyrrole-2-carboxamide
PubChem CID42748453
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name3-cyano-1-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)pyrrole-2-carboxamide
SMILESCOc1ccc(-n2ccc(C#N)c2C(=O)NCCC(C)C)c(OC)c1
InChIInChI=1S/C19H23N3O3/c1-13(2)7-9-21-19(23)18-14(12-20)8-10-22(18)16-6-5-15(24-3)11-17(16)25-4/h5-6,8,10-11,13H,7,9H2,1-4H3,(H,21,23)
InChIKeyKIVNNNZGUHAQSJ-UHFFFAOYSA-N
XLogP3.14
TPSA76.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyano-N-(3-methylbutyl)-1-(2-phenylphenyl)pyrrole-2-carboxamide
CID 5145646
1-(3-bromophenyl)-3-cyano-N-(3-methylbutyl)pyrrole-2-carboxamide
CID 5104581
3-cyano-1-(2,5-difluorophenyl)-N-(2-methoxyethyl)pyrrole-2-carboxamide
CID 3902580
methyl 3-amino-4-cyano-1-(2,4-dimethoxyphenyl)pyrrole-2-carboxylate
CID 168550143
3-cyano-N-(furan-2-ylmethyl)-1-(2-methoxyphenyl)pyrrole-2-carboxamide
CID 42748442
3-cyano-1-(3,4-dimethoxyphenyl)-N-(2-piperidin-1-ylethyl)pyrrole-2-carboxamide
CID 42749055
3-cyano-1-(3-fluorophenyl)-N-(2-methoxyethyl)pyrrole-2-carboxamide
CID 24715175
N-(3-chlorobutyl)-2,4-dimethoxybenzamide
CID 114301807
2-amino-3,5-dimethoxy-N-(3-methylbutyl)benzamide
CID 112606081
2-(2,4-dimethoxyphenyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4,5-dihydro-2-benzazepine-3-carboxamide
CID 46259459
3-hydroxy-4-methoxy-N-(3-methylbutyl)benzamide
CID 79600016
2-(2-formyl-5-methoxyphenoxy)-N-(3-methylbutyl)propanamide
CID 61267937

Frequently Asked Questions

What is the IUPAC name of 3-cyano-1-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)pyrrole-2-carboxamide?
The IUPAC name of 3-cyano-1-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)pyrrole-2-carboxamide (CID 42748453) is 3-cyano-1-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)pyrrole-2-carboxamide.
What is the SMILES notation for 3-cyano-1-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)pyrrole-2-carboxamide?
The canonical SMILES for 3-cyano-1-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)pyrrole-2-carboxamide is COc1ccc(-n2ccc(C#N)c2C(=O)NCCC(C)C)c(OC)c1.
What is the InChIKey of 3-cyano-1-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)pyrrole-2-carboxamide?
The InChIKey is KIVNNNZGUHAQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-13(2)7-9-21-19(23)18-14(12-20)8-10-22(18)16-6-5-15(24-3)11-17(16)25-4/h5-6,8,10-11,13H,7,9H2,1-4H3,(H,21,23).
What are the key properties of 3-cyano-1-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)pyrrole-2-carboxamide?
3-cyano-1-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)pyrrole-2-carboxamide has a molecular weight of 341.41 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-1-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)pyrrole-2-carboxamide is sourced from PubChem (CID 42748453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).