2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)prop-2-enamide

C17H22N4O2 — CID 111596514

IUPAC2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)prop-2-enamide
SMILESCCN(CC(C)(C)O)C(=O)C(C#N)=Cc1cc(C#N)n(C)c1C
InChIInChI=1S/C17H22N4O2/c1-6-21(11-17(3,4)23)16(22)14(9-18)7-13-8-15(10-19)20(5)12(13)2/h7-8,23H,6,11H2,1-5H3
InChIKeyRDWVTJLNNFMEGM-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.73
Rot. Bonds5

About 2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)prop-2-enamide

2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)prop-2-enamide (PubChem CID 111596514) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)prop-2-enamide
PubChem CID111596514
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)prop-2-enamide
SMILESCCN(CC(C)(C)O)C(=O)C(C#N)=Cc1cc(C#N)n(C)c1C
InChIInChI=1S/C17H22N4O2/c1-6-21(11-17(3,4)23)16(22)14(9-18)7-13-8-15(10-19)20(5)12(13)2/h7-8,23H,6,11H2,1-5H3
InChIKeyRDWVTJLNNFMEGM-UHFFFAOYSA-N
XLogP1.73
TPSA93.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)prop-2-enamide (CID 111596514) is 2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)prop-2-enamide is CCN(CC(C)(C)O)C(=O)C(C#N)=Cc1cc(C#N)n(C)c1C.
What is the InChIKey of 2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)prop-2-enamide?
The InChIKey is RDWVTJLNNFMEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-6-21(11-17(3,4)23)16(22)14(9-18)7-13-8-15(10-19)20(5)12(13)2/h7-8,23H,6,11H2,1-5H3.
What are the key properties of 2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)prop-2-enamide?
2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)prop-2-enamide has a molecular weight of 314.39 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)prop-2-enamide is sourced from PubChem (CID 111596514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).