N-cyclopropyl-N-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-oxo-1-(3-propan-2-yloxyphenyl)ethyl]-3-(4-hydroxyphenyl)propanamide

C30H36N2O4 — CID 176687260

About N-cyclopropyl-N-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-oxo-1-(3-propan-2-yloxyphenyl)ethyl]-3-(4-hydroxyphenyl)propanamide

N-cyclopropyl-N-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-oxo-1-(3-propan-2-yloxyphenyl)ethyl]-3-(4-hydroxyphenyl)propanamide (PubChem CID 176687260) has the molecular formula C30H36N2O4 and a molecular weight of 488.63 g/mol. Its IUPAC name is N-cyclopropyl-N-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-oxo-1-(3-propan-2-yloxyphenyl)ethyl]-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

• Compound Name: N-cyclopropyl-N-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-oxo-1-(3-propan-2-yloxyphenyl)ethyl]-3-(4-hydroxyphenyl)propanamide
• PubChem CID: 176687260
• Molecular Formula: C30H36N2O4
• Molecular Weight: 488.63 g/mol
• Exact Mass: 488.27
• IUPAC Name: N-cyclopropyl-N-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-oxo-1-(3-propan-2-yloxyphenyl)ethyl]-3-(4-hydroxyphenyl)propanamide
• SMILES: C=C/C=C(\C=C)CNC(=O)C(c1cccc(OC(C)C)c1)N(C(=O)CCc1ccc(O)cc1)C1CC1
• InChI: InChI=1S/C30H36N2O4/c1-5-8-22(6-2)20-31-30(35)29(24-9-7-10-27(19-24)36-21(3)4)32(25-14-15-25)28(34)18-13-23-11-16-26(33)17-12-23/h5-12,16-17,19,21,25,29,33H,1-2,13-15,18,20H2,3-4H3,(H,31,35)/b22-8+
• InChIKey: IOFJEIUDZATKIM-GZIVZEMBSA-N
• XLogP: 5.26
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.63
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-oxo-1-(3-propan-2-yloxyphenyl)ethyl]-3-(4-hydroxyphenyl)propanamide?

The IUPAC name of N-cyclopropyl-N-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-oxo-1-(3-propan-2-yloxyphenyl)ethyl]-3-(4-hydroxyphenyl)propanamide (CID 176687260) is N-cyclopropyl-N-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-oxo-1-(3-propan-2-yloxyphenyl)ethyl]-3-(4-hydroxyphenyl)propanamide.

What is the SMILES notation for N-cyclopropyl-N-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-oxo-1-(3-propan-2-yloxyphenyl)ethyl]-3-(4-hydroxyphenyl)propanamide?

The canonical SMILES for N-cyclopropyl-N-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-oxo-1-(3-propan-2-yloxyphenyl)ethyl]-3-(4-hydroxyphenyl)propanamide is C=C/C=C(\C=C)CNC(=O)C(c1cccc(OC(C)C)c1)N(C(=O)CCc1ccc(O)cc1)C1CC1.

What is the InChIKey of N-cyclopropyl-N-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-oxo-1-(3-propan-2-yloxyphenyl)ethyl]-3-(4-hydroxyphenyl)propanamide?

The InChIKey is IOFJEIUDZATKIM-GZIVZEMBSA-N. The full InChI is InChI=1S/C30H36N2O4/c1-5-8-22(6-2)20-31-30(35)29(24-9-7-10-27(19-24)36-21(3)4)32(25-14-15-25)28(34)18-13-23-11-16-26(33)17-12-23/h5-12,16-17,19,21,25,29,33H,1-2,13-15,18,20H2,3-4H3,(H,31,35)/b22-8+.

What are the key properties of N-cyclopropyl-N-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-oxo-1-(3-propan-2-yloxyphenyl)ethyl]-3-(4-hydroxyphenyl)propanamide?

N-cyclopropyl-N-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-oxo-1-(3-propan-2-yloxyphenyl)ethyl]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 488.63 g/mol, XLogP of 5.26, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-N-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-oxo-1-(3-propan-2-yloxyphenyl)ethyl]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 176687260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).