N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enamide

C23H24ClN3O2 — CID 75312625

About N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enamide

N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enamide (PubChem CID 75312625) has the molecular formula C23H24ClN3O2 and a molecular weight of 409.92 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enamide
• PubChem CID: 75312625
• Molecular Formula: C23H24ClN3O2
• Molecular Weight: 409.92 g/mol
• Exact Mass: 409.16
• IUPAC Name: N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enamide
• SMILES: COc1cc(N2CCCCC2)ccc1C=C(C#N)C(=O)Nc1cccc(Cl)c1C
• InChI: InChI=1S/C23H24ClN3O2/c1-16-20(24)7-6-8-21(16)26-23(28)18(15-25)13-17-9-10-19(14-22(17)29-2)27-11-4-3-5-12-27/h6-10,13-14H,3-5,11-12H2,1-2H3,(H,26,28)
• InChIKey: WTGBKLMODWNLGT-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 65.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.92
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enamide?

The IUPAC name of N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enamide (CID 75312625) is N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enamide.

What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enamide?

The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enamide is COc1cc(N2CCCCC2)ccc1C=C(C#N)C(=O)Nc1cccc(Cl)c1C.

What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enamide?

The InChIKey is WTGBKLMODWNLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O2/c1-16-20(24)7-6-8-21(16)26-23(28)18(15-25)13-17-9-10-19(14-22(17)29-2)27-11-4-3-5-12-27/h6-10,13-14H,3-5,11-12H2,1-2H3,(H,26,28).

What are the key properties of N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enamide?

N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enamide has a molecular weight of 409.92 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enamide is sourced from PubChem (CID 75312625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).