(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide

C25H31N3O2 — CID 108847956

About (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide

(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide (PubChem CID 108847956) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
• PubChem CID: 108847956
• Molecular Formula: C25H31N3O2
• Molecular Weight: 405.54 g/mol
• Exact Mass: 405.24
• IUPAC Name: (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
• SMILES: CCOc1ccc(C)cc1C(C)NC(=O)/C(C#N)=C\Nc1ccccc1C(C)CC
• InChI: InChI=1S/C25H31N3O2/c1-6-18(4)21-10-8-9-11-23(21)27-16-20(15-26)25(29)28-19(5)22-14-17(3)12-13-24(22)30-7-2/h8-14,16,18-19,27H,6-7H2,1-5H3,(H,28,29)/b20-16-
• InChIKey: HQNRNNGOVVOVAX-SILNSSARSA-N
• XLogP: 5.60
• TPSA: 74.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.54
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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 (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide?

The IUPAC name of (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide (CID 108847956) is (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide.

What is the SMILES notation for (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide?

The canonical SMILES for (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide is CCOc1ccc(C)cc1C(C)NC(=O)/C(C#N)=C\Nc1ccccc1C(C)CC.

What is the InChIKey of (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide?

The InChIKey is HQNRNNGOVVOVAX-SILNSSARSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-6-18(4)21-10-8-9-11-23(21)27-16-20(15-26)25(29)28-19(5)22-14-17(3)12-13-24(22)30-7-2/h8-14,16,18-19,27H,6-7H2,1-5H3,(H,28,29)/b20-16-.

What are the key properties of (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide?

(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide has a molecular weight of 405.54 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 108847956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).