(E)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(3-hydroxyphenyl)-3-phenylpent-2-enamide

C27H30N2O3 — CID 68732761

About (E)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(3-hydroxyphenyl)-3-phenylpent-2-enamide

(E)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(3-hydroxyphenyl)-3-phenylpent-2-enamide (PubChem CID 68732761) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is (E)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(3-hydroxyphenyl)-3-phenylpent-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(3-hydroxyphenyl)-3-phenylpent-2-enamide
• PubChem CID: 68732761
• Molecular Formula: C27H30N2O3
• Molecular Weight: 430.55 g/mol
• Exact Mass: 430.23
• IUPAC Name: (E)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(3-hydroxyphenyl)-3-phenylpent-2-enamide
• SMILES: CC/C(=C(\C(=O)Nc1ccc(OCCN(C)C)cc1)c1cccc(O)c1)c1ccccc1
• InChI: InChI=1S/C27H30N2O3/c1-4-25(20-9-6-5-7-10-20)26(21-11-8-12-23(30)19-21)27(31)28-22-13-15-24(16-14-22)32-18-17-29(2)3/h5-16,19,30H,4,17-18H2,1-3H3,(H,28,31)/b26-25+
• InChIKey: XYAXKHVDPCMSSQ-OCEACIFDSA-N
• XLogP: 5.29
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.55
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(3-hydroxyphenyl)-3-phenylpent-2-enamide?

The IUPAC name of (E)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(3-hydroxyphenyl)-3-phenylpent-2-enamide (CID 68732761) is (E)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(3-hydroxyphenyl)-3-phenylpent-2-enamide.

What is the SMILES notation for (E)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(3-hydroxyphenyl)-3-phenylpent-2-enamide?

The canonical SMILES for (E)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(3-hydroxyphenyl)-3-phenylpent-2-enamide is CC/C(=C(\C(=O)Nc1ccc(OCCN(C)C)cc1)c1cccc(O)c1)c1ccccc1.

What is the InChIKey of (E)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(3-hydroxyphenyl)-3-phenylpent-2-enamide?

The InChIKey is XYAXKHVDPCMSSQ-OCEACIFDSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-4-25(20-9-6-5-7-10-20)26(21-11-8-12-23(30)19-21)27(31)28-22-13-15-24(16-14-22)32-18-17-29(2)3/h5-16,19,30H,4,17-18H2,1-3H3,(H,28,31)/b26-25+.

What are the key properties of (E)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(3-hydroxyphenyl)-3-phenylpent-2-enamide?

(E)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(3-hydroxyphenyl)-3-phenylpent-2-enamide has a molecular weight of 430.55 g/mol, XLogP of 5.29, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(3-hydroxyphenyl)-3-phenylpent-2-enamide is sourced from PubChem (CID 68732761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).