N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-methylpropanamide

C18H21N3O — CID 3440133

IUPACN-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-methylpropanamide
SMILESCc1c(C#N)c(NC(=O)C(C)C)n(Cc2ccccc2)c1C
InChIInChI=1S/C18H21N3O/c1-12(2)18(22)20-17-16(10-19)13(3)14(4)21(17)11-15-8-6-5-7-9-15/h5-9,12H,11H2,1-4H3,(H,20,22)
InChIKeyITINEUHNVIDKFT-UHFFFAOYSA-N
MW295.39 g/mol
LogP3.62
Rot. Bonds4

About N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-methylpropanamide

N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-methylpropanamide (PubChem CID 3440133) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-methylpropanamide.

Molecular Properties

Compound NameN-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-methylpropanamide
PubChem CID3440133
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC NameN-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-methylpropanamide
SMILESCc1c(C#N)c(NC(=O)C(C)C)n(Cc2ccccc2)c1C
InChIInChI=1S/C18H21N3O/c1-12(2)18(22)20-17-16(10-19)13(3)14(4)21(17)11-15-8-6-5-7-9-15/h5-9,12H,11H2,1-4H3,(H,20,22)
InChIKeyITINEUHNVIDKFT-UHFFFAOYSA-N
XLogP3.62
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-methylpropanamide?
The IUPAC name of N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-methylpropanamide (CID 3440133) is N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-methylpropanamide.
What is the SMILES notation for N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-methylpropanamide?
The canonical SMILES for N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-methylpropanamide is Cc1c(C#N)c(NC(=O)C(C)C)n(Cc2ccccc2)c1C.
What is the InChIKey of N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-methylpropanamide?
The InChIKey is ITINEUHNVIDKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c1-12(2)18(22)20-17-16(10-19)13(3)14(4)21(17)11-15-8-6-5-7-9-15/h5-9,12H,11H2,1-4H3,(H,20,22).
What are the key properties of N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-methylpropanamide?
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-methylpropanamide has a molecular weight of 295.39 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-methylpropanamide is sourced from PubChem (CID 3440133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).