4-cyano-1-methyl-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)pyrrole-2-carboxamide

C22H28N4O — CID 72839562

IUPAC4-cyano-1-methyl-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)pyrrole-2-carboxamide
SMILESCN1CCCC(CN(CCc2ccccc2)C(=O)c2cc(C#N)cn2C)C1
InChIInChI=1S/C22H28N4O/c1-24-11-6-9-19(15-24)17-26(12-10-18-7-4-3-5-8-18)22(27)21-13-20(14-23)16-25(21)2/h3-5,7-8,13,16,19H,6,9-12,15,17H2,1-2H3
InChIKeyJWJDKOJUGKVUFL-UHFFFAOYSA-N
MW364.49 g/mol
LogP2.92
Rot. Bonds6

About 4-cyano-1-methyl-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)pyrrole-2-carboxamide

4-cyano-1-methyl-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)pyrrole-2-carboxamide (PubChem CID 72839562) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is 4-cyano-1-methyl-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-cyano-1-methyl-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)pyrrole-2-carboxamide
PubChem CID72839562
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name4-cyano-1-methyl-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)pyrrole-2-carboxamide
SMILESCN1CCCC(CN(CCc2ccccc2)C(=O)c2cc(C#N)cn2C)C1
InChIInChI=1S/C22H28N4O/c1-24-11-6-9-19(15-24)17-26(12-10-18-7-4-3-5-8-18)22(27)21-13-20(14-23)16-25(21)2/h3-5,7-8,13,16,19H,6,9-12,15,17H2,1-2H3
InChIKeyJWJDKOJUGKVUFL-UHFFFAOYSA-N
XLogP2.92
TPSA52.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-cyano-1-methyl-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)pyrrole-2-carboxamide 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 4-cyano-1-methyl-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)pyrrole-2-carboxamide?
The IUPAC name of 4-cyano-1-methyl-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)pyrrole-2-carboxamide (CID 72839562) is 4-cyano-1-methyl-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)pyrrole-2-carboxamide.
What is the SMILES notation for 4-cyano-1-methyl-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)pyrrole-2-carboxamide?
The canonical SMILES for 4-cyano-1-methyl-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)pyrrole-2-carboxamide is CN1CCCC(CN(CCc2ccccc2)C(=O)c2cc(C#N)cn2C)C1.
What is the InChIKey of 4-cyano-1-methyl-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)pyrrole-2-carboxamide?
The InChIKey is JWJDKOJUGKVUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O/c1-24-11-6-9-19(15-24)17-26(12-10-18-7-4-3-5-8-18)22(27)21-13-20(14-23)16-25(21)2/h3-5,7-8,13,16,19H,6,9-12,15,17H2,1-2H3.
What are the key properties of 4-cyano-1-methyl-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)pyrrole-2-carboxamide?
4-cyano-1-methyl-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)pyrrole-2-carboxamide has a molecular weight of 364.49 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-1-methyl-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 72839562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).