N-[2-(4-ethoxyphenyl)ethyl]-3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]benzamide

C30H38N2O5 — CID 11443539

About N-[2-(4-ethoxyphenyl)ethyl]-3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]benzamide

N-[2-(4-ethoxyphenyl)ethyl]-3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]benzamide (PubChem CID 11443539) has the molecular formula C30H38N2O5 and a molecular weight of 506.64 g/mol. Its IUPAC name is N-[2-(4-ethoxyphenyl)ethyl]-3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]benzamide.

Molecular Properties

• Compound Name: N-[2-(4-ethoxyphenyl)ethyl]-3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]benzamide
• PubChem CID: 11443539
• Molecular Formula: C30H38N2O5
• Molecular Weight: 506.64 g/mol
• Exact Mass: 506.28
• IUPAC Name: N-[2-(4-ethoxyphenyl)ethyl]-3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]benzamide
• SMILES: CCOc1ccc(CCNC(=O)c2cccc(CC(C)(C)NC[C@H](O)c3ccc(O)c(CO)c3)c2)cc1
• InChI: InChI=1S/C30H38N2O5/c1-4-37-26-11-8-21(9-12-26)14-15-31-29(36)24-7-5-6-22(16-24)18-30(2,3)32-19-28(35)23-10-13-27(34)25(17-23)20-33/h5-13,16-17,28,32-35H,4,14-15,18-20H2,1-3H3,(H,31,36)/t28-/m0/s1
• InChIKey: HWSOHTSONCMAIW-NDEPHWFRSA-N
• XLogP: 3.90
• TPSA: 111.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.64
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethoxyphenyl)ethyl]-3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]benzamide?

The IUPAC name of N-[2-(4-ethoxyphenyl)ethyl]-3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]benzamide (CID 11443539) is N-[2-(4-ethoxyphenyl)ethyl]-3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]benzamide.

What is the SMILES notation for N-[2-(4-ethoxyphenyl)ethyl]-3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]benzamide?

The canonical SMILES for N-[2-(4-ethoxyphenyl)ethyl]-3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]benzamide is CCOc1ccc(CCNC(=O)c2cccc(CC(C)(C)NC[C@H](O)c3ccc(O)c(CO)c3)c2)cc1.

What is the InChIKey of N-[2-(4-ethoxyphenyl)ethyl]-3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]benzamide?

The InChIKey is HWSOHTSONCMAIW-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H38N2O5/c1-4-37-26-11-8-21(9-12-26)14-15-31-29(36)24-7-5-6-22(16-24)18-30(2,3)32-19-28(35)23-10-13-27(34)25(17-23)20-33/h5-13,16-17,28,32-35H,4,14-15,18-20H2,1-3H3,(H,31,36)/t28-/m0/s1.

What are the key properties of N-[2-(4-ethoxyphenyl)ethyl]-3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]benzamide?

N-[2-(4-ethoxyphenyl)ethyl]-3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]benzamide has a molecular weight of 506.64 g/mol, XLogP of 3.90, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-ethoxyphenyl)ethyl]-3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]benzamide is sourced from PubChem (CID 11443539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).