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

C29H31N5O3 — CID 176686563

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

N-cyclopropyl-N-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-oxo-1-[4-(triazol-2-yl)phenyl]ethyl]-3-(4-hydroxyphenyl)propanamide (PubChem CID 176686563) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is N-cyclopropyl-N-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-oxo-1-[4-(triazol-2-yl)phenyl]ethyl]-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

• Compound Name: N-cyclopropyl-N-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-oxo-1-[4-(triazol-2-yl)phenyl]ethyl]-3-(4-hydroxyphenyl)propanamide
• PubChem CID: 176686563
• Molecular Formula: C29H31N5O3
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.24
• IUPAC Name: N-cyclopropyl-N-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-oxo-1-[4-(triazol-2-yl)phenyl]ethyl]-3-(4-hydroxyphenyl)propanamide
• SMILES: C=C/C=C(\C=C)CNC(=O)C(c1ccc(-n2nccn2)cc1)N(C(=O)CCc1ccc(O)cc1)C1CC1
• InChI: InChI=1S/C29H31N5O3/c1-3-5-21(4-2)20-30-29(37)28(23-9-11-25(12-10-23)34-31-18-19-32-34)33(24-13-14-24)27(36)17-8-22-6-15-26(35)16-7-22/h3-7,9-12,15-16,18-19,24,28,35H,1-2,8,13-14,17,20H2,(H,30,37)/b21-5+
• InChIKey: BURJRWQUPGQHDD-IGCPIRJNSA-N
• XLogP: 4.05
• TPSA: 100.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[4-(triazol-2-yl)phenyl]ethyl]-3-(4-hydroxyphenyl)propanamide?

The IUPAC name of N-cyclopropyl-N-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-oxo-1-[4-(triazol-2-yl)phenyl]ethyl]-3-(4-hydroxyphenyl)propanamide (CID 176686563) is N-cyclopropyl-N-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-oxo-1-[4-(triazol-2-yl)phenyl]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-[4-(triazol-2-yl)phenyl]ethyl]-3-(4-hydroxyphenyl)propanamide?

The canonical SMILES for N-cyclopropyl-N-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-oxo-1-[4-(triazol-2-yl)phenyl]ethyl]-3-(4-hydroxyphenyl)propanamide is C=C/C=C(\C=C)CNC(=O)C(c1ccc(-n2nccn2)cc1)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-[4-(triazol-2-yl)phenyl]ethyl]-3-(4-hydroxyphenyl)propanamide?

The InChIKey is BURJRWQUPGQHDD-IGCPIRJNSA-N. The full InChI is InChI=1S/C29H31N5O3/c1-3-5-21(4-2)20-30-29(37)28(23-9-11-25(12-10-23)34-31-18-19-32-34)33(24-13-14-24)27(36)17-8-22-6-15-26(35)16-7-22/h3-7,9-12,15-16,18-19,24,28,35H,1-2,8,13-14,17,20H2,(H,30,37)/b21-5+.

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

N-cyclopropyl-N-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-oxo-1-[4-(triazol-2-yl)phenyl]ethyl]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 497.60 g/mol, XLogP of 4.05, 12 rotatable bonds, 2 hydrogen bond donors, and 6 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-[4-(triazol-2-yl)phenyl]ethyl]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 176686563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).