N-[3-(2-hydroxyethylamino)-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]-4-(4-phenylbutoxy)benzamide

C31H36N2O5 — CID 66812684

About N-[3-(2-hydroxyethylamino)-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]-4-(4-phenylbutoxy)benzamide

N-[3-(2-hydroxyethylamino)-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]-4-(4-phenylbutoxy)benzamide (PubChem CID 66812684) has the molecular formula C31H36N2O5 and a molecular weight of 516.64 g/mol. Its IUPAC name is N-[3-(2-hydroxyethylamino)-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]-4-(4-phenylbutoxy)benzamide.

Molecular Properties

• Compound Name: N-[3-(2-hydroxyethylamino)-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]-4-(4-phenylbutoxy)benzamide
• PubChem CID: 66812684
• Molecular Formula: C31H36N2O5
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.26
• IUPAC Name: N-[3-(2-hydroxyethylamino)-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]-4-(4-phenylbutoxy)benzamide
• SMILES: CC(C)Oc1ccc(C=C(NC(=O)c2ccc(OCCCCc3ccccc3)cc2)C(=O)NCCO)cc1
• InChI: InChI=1S/C31H36N2O5/c1-23(2)38-28-15-11-25(12-16-28)22-29(31(36)32-19-20-34)33-30(35)26-13-17-27(18-14-26)37-21-7-6-10-24-8-4-3-5-9-24/h3-5,8-9,11-18,22-23,34H,6-7,10,19-21H2,1-2H3,(H,32,36)(H,33,35)
• InChIKey: VSGOXQXVIKPZIV-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-hydroxyethylamino)-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]-4-(4-phenylbutoxy)benzamide?

The IUPAC name of N-[3-(2-hydroxyethylamino)-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]-4-(4-phenylbutoxy)benzamide (CID 66812684) is N-[3-(2-hydroxyethylamino)-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]-4-(4-phenylbutoxy)benzamide.

What is the SMILES notation for N-[3-(2-hydroxyethylamino)-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]-4-(4-phenylbutoxy)benzamide?

The canonical SMILES for N-[3-(2-hydroxyethylamino)-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]-4-(4-phenylbutoxy)benzamide is CC(C)Oc1ccc(C=C(NC(=O)c2ccc(OCCCCc3ccccc3)cc2)C(=O)NCCO)cc1.

What is the InChIKey of N-[3-(2-hydroxyethylamino)-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]-4-(4-phenylbutoxy)benzamide?

The InChIKey is VSGOXQXVIKPZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O5/c1-23(2)38-28-15-11-25(12-16-28)22-29(31(36)32-19-20-34)33-30(35)26-13-17-27(18-14-26)37-21-7-6-10-24-8-4-3-5-9-24/h3-5,8-9,11-18,22-23,34H,6-7,10,19-21H2,1-2H3,(H,32,36)(H,33,35).

What are the key properties of N-[3-(2-hydroxyethylamino)-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]-4-(4-phenylbutoxy)benzamide?

N-[3-(2-hydroxyethylamino)-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]-4-(4-phenylbutoxy)benzamide has a molecular weight of 516.64 g/mol, XLogP of 4.75, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-hydroxyethylamino)-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]-4-(4-phenylbutoxy)benzamide is sourced from PubChem (CID 66812684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).