(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide

C22H22ClN3O — CID 6183685

About (E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide

(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide (PubChem CID 6183685) has the molecular formula C22H22ClN3O and a molecular weight of 379.89 g/mol. Its IUPAC name is (E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide
• PubChem CID: 6183685
• Molecular Formula: C22H22ClN3O
• Molecular Weight: 379.89 g/mol
• Exact Mass: 379.15
• IUPAC Name: (E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide
• SMILES: Cc1ccc(Cl)cc1NC(=O)/C(C#N)=C/c1ccc(N2CCCC2)c(C)c1
• InChI: InChI=1S/C22H22ClN3O/c1-15-5-7-19(23)13-20(15)25-22(27)18(14-24)12-17-6-8-21(16(2)11-17)26-9-3-4-10-26/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,25,27)/b18-12+
• InChIKey: IISZJYYRBYSGNS-LDADJPATSA-N
• XLogP: 5.10
• TPSA: 56.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	379.89
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide?

The IUPAC name of (E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide (CID 6183685) is (E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide?

The canonical SMILES for (E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide is Cc1ccc(Cl)cc1NC(=O)/C(C#N)=C/c1ccc(N2CCCC2)c(C)c1.

What is the InChIKey of (E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide?

The InChIKey is IISZJYYRBYSGNS-LDADJPATSA-N. The full InChI is InChI=1S/C22H22ClN3O/c1-15-5-7-19(23)13-20(15)25-22(27)18(14-24)12-17-6-8-21(16(2)11-17)26-9-3-4-10-26/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,25,27)/b18-12+.

What are the key properties of (E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide?

(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide has a molecular weight of 379.89 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide is sourced from PubChem (CID 6183685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).