3-cyano-N-[3-[[(Z)-2-(2,6-dimethyl-4-pyridinyl)ethenyl]amino]-4-methanimidoylphenyl]-2-propan-2-ylbenzamide

C27H27N5O — CID 164586792

About 3-cyano-N-[3-[[(Z)-2-(2,6-dimethyl-4-pyridinyl)ethenyl]amino]-4-methanimidoylphenyl]-2-propan-2-ylbenzamide

3-cyano-N-[3-[[(Z)-2-(2,6-dimethyl-4-pyridinyl)ethenyl]amino]-4-methanimidoylphenyl]-2-propan-2-ylbenzamide (PubChem CID 164586792) has the molecular formula C27H27N5O and a molecular weight of 437.55 g/mol. Its IUPAC name is 3-cyano-N-[3-[[(Z)-2-(2,6-dimethyl-4-pyridinyl)ethenyl]amino]-4-methanimidoylphenyl]-2-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 3-cyano-N-[3-[[(Z)-2-(2,6-dimethyl-4-pyridinyl)ethenyl]amino]-4-methanimidoylphenyl]-2-propan-2-ylbenzamide
• PubChem CID: 164586792
• Molecular Formula: C27H27N5O
• Molecular Weight: 437.55 g/mol
• Exact Mass: 437.22
• IUPAC Name: 3-cyano-N-[3-[[(Z)-2-(2,6-dimethyl-4-pyridinyl)ethenyl]amino]-4-methanimidoylphenyl]-2-propan-2-ylbenzamide
• SMILES: [H]/N=C/c1ccc(NC(=O)c2cccc(C#N)c2C(C)C)cc1N/C=C\c1cc(C)nc(C)c1
• InChI: InChI=1S/C27H27N5O/c1-17(2)26-22(16-29)6-5-7-24(26)27(33)32-23-9-8-21(15-28)25(14-23)30-11-10-20-12-18(3)31-19(4)13-20/h5-15,17,28,30H,1-4H3,(H,32,33)/b11-10-,28-15+
• InChIKey: OXBPTNHFPSQDIY-MGYIEGTJSA-N
• XLogP: 6.03
• TPSA: 101.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.55
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[3-[[(Z)-2-(2,6-dimethyl-4-pyridinyl)ethenyl]amino]-4-methanimidoylphenyl]-2-propan-2-ylbenzamide?

The IUPAC name of 3-cyano-N-[3-[[(Z)-2-(2,6-dimethyl-4-pyridinyl)ethenyl]amino]-4-methanimidoylphenyl]-2-propan-2-ylbenzamide (CID 164586792) is 3-cyano-N-[3-[[(Z)-2-(2,6-dimethyl-4-pyridinyl)ethenyl]amino]-4-methanimidoylphenyl]-2-propan-2-ylbenzamide.

What is the SMILES notation for 3-cyano-N-[3-[[(Z)-2-(2,6-dimethyl-4-pyridinyl)ethenyl]amino]-4-methanimidoylphenyl]-2-propan-2-ylbenzamide?

The canonical SMILES for 3-cyano-N-[3-[[(Z)-2-(2,6-dimethyl-4-pyridinyl)ethenyl]amino]-4-methanimidoylphenyl]-2-propan-2-ylbenzamide is [H]/N=C/c1ccc(NC(=O)c2cccc(C#N)c2C(C)C)cc1N/C=C\c1cc(C)nc(C)c1.

What is the InChIKey of 3-cyano-N-[3-[[(Z)-2-(2,6-dimethyl-4-pyridinyl)ethenyl]amino]-4-methanimidoylphenyl]-2-propan-2-ylbenzamide?

The InChIKey is OXBPTNHFPSQDIY-MGYIEGTJSA-N. The full InChI is InChI=1S/C27H27N5O/c1-17(2)26-22(16-29)6-5-7-24(26)27(33)32-23-9-8-21(15-28)25(14-23)30-11-10-20-12-18(3)31-19(4)13-20/h5-15,17,28,30H,1-4H3,(H,32,33)/b11-10-,28-15+.

What are the key properties of 3-cyano-N-[3-[[(Z)-2-(2,6-dimethyl-4-pyridinyl)ethenyl]amino]-4-methanimidoylphenyl]-2-propan-2-ylbenzamide?

3-cyano-N-[3-[[(Z)-2-(2,6-dimethyl-4-pyridinyl)ethenyl]amino]-4-methanimidoylphenyl]-2-propan-2-ylbenzamide has a molecular weight of 437.55 g/mol, XLogP of 6.03, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-N-[3-[[(Z)-2-(2,6-dimethyl-4-pyridinyl)ethenyl]amino]-4-methanimidoylphenyl]-2-propan-2-ylbenzamide is sourced from PubChem (CID 164586792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).