(2Z)-2-[3-(aminomethyl)anilino]-N-[3-[1-(4-hydroxyphenyl)butyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide

C29H30F3N3O2 — CID 144916347

About (2Z)-2-[3-(aminomethyl)anilino]-N-[3-[1-(4-hydroxyphenyl)butyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide

(2Z)-2-[3-(aminomethyl)anilino]-N-[3-[1-(4-hydroxyphenyl)butyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide (PubChem CID 144916347) has the molecular formula C29H30F3N3O2 and a molecular weight of 509.57 g/mol. Its IUPAC name is (2Z)-2-[3-(aminomethyl)anilino]-N-[3-[1-(4-hydroxyphenyl)butyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide.

Molecular Properties

• Compound Name: (2Z)-2-[3-(aminomethyl)anilino]-N-[3-[1-(4-hydroxyphenyl)butyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide
• PubChem CID: 144916347
• Molecular Formula: C29H30F3N3O2
• Molecular Weight: 509.57 g/mol
• Exact Mass: 509.23
• IUPAC Name: (2Z)-2-[3-(aminomethyl)anilino]-N-[3-[1-(4-hydroxyphenyl)butyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide
• SMILES: C=C(/C=C(\Nc1cccc(CN)c1)C(=O)Nc1cccc(C(CCC)c2ccc(O)cc2)c1)C(F)(F)F
• InChI: InChI=1S/C29H30F3N3O2/c1-3-6-26(21-11-13-25(36)14-12-21)22-8-5-10-24(17-22)35-28(37)27(15-19(2)29(30,31)32)34-23-9-4-7-20(16-23)18-33/h4-5,7-17,26,34,36H,2-3,6,18,33H2,1H3,(H,35,37)/b27-15-
• InChIKey: GOWXHRACQFYXEI-DICXZTSXSA-N
• XLogP: 6.84
• TPSA: 87.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.57
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[3-(aminomethyl)anilino]-N-[3-[1-(4-hydroxyphenyl)butyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide?

The IUPAC name of (2Z)-2-[3-(aminomethyl)anilino]-N-[3-[1-(4-hydroxyphenyl)butyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide (CID 144916347) is (2Z)-2-[3-(aminomethyl)anilino]-N-[3-[1-(4-hydroxyphenyl)butyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide.

What is the SMILES notation for (2Z)-2-[3-(aminomethyl)anilino]-N-[3-[1-(4-hydroxyphenyl)butyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide?

The canonical SMILES for (2Z)-2-[3-(aminomethyl)anilino]-N-[3-[1-(4-hydroxyphenyl)butyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide is C=C(/C=C(\Nc1cccc(CN)c1)C(=O)Nc1cccc(C(CCC)c2ccc(O)cc2)c1)C(F)(F)F.

What is the InChIKey of (2Z)-2-[3-(aminomethyl)anilino]-N-[3-[1-(4-hydroxyphenyl)butyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide?

The InChIKey is GOWXHRACQFYXEI-DICXZTSXSA-N. The full InChI is InChI=1S/C29H30F3N3O2/c1-3-6-26(21-11-13-25(36)14-12-21)22-8-5-10-24(17-22)35-28(37)27(15-19(2)29(30,31)32)34-23-9-4-7-20(16-23)18-33/h4-5,7-17,26,34,36H,2-3,6,18,33H2,1H3,(H,35,37)/b27-15-.

What are the key properties of (2Z)-2-[3-(aminomethyl)anilino]-N-[3-[1-(4-hydroxyphenyl)butyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide?

(2Z)-2-[3-(aminomethyl)anilino]-N-[3-[1-(4-hydroxyphenyl)butyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide has a molecular weight of 509.57 g/mol, XLogP of 6.84, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[3-(aminomethyl)anilino]-N-[3-[1-(4-hydroxyphenyl)butyl]phenyl]-4-(trifluoromethyl)penta-2,4-dienamide is sourced from PubChem (CID 144916347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).