N-butyl-3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]benzamide

C31H40N2O6 — CID 10311747

About N-butyl-3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]benzamide

N-butyl-3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]benzamide (PubChem CID 10311747) has the molecular formula C31H40N2O6 and a molecular weight of 536.67 g/mol. Its IUPAC name is N-butyl-3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]benzamide.

Molecular Properties

• Compound Name: N-butyl-3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]benzamide
• PubChem CID: 10311747
• Molecular Formula: C31H40N2O6
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.29
• IUPAC Name: N-butyl-3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]benzamide
• SMILES: CCCCNC(=O)c1cccc(COCCOc2ccc(CCNC[C@H](O)c3ccc(O)c(CO)c3)cc2)c1
• InChI: InChI=1S/C31H40N2O6/c1-2-3-14-33-31(37)26-6-4-5-24(18-26)22-38-16-17-39-28-10-7-23(8-11-28)13-15-32-20-30(36)25-9-12-29(35)27(19-25)21-34/h4-12,18-19,30,32,34-36H,2-3,13-17,20-22H2,1H3,(H,33,37)/t30-/m0/s1
• InChIKey: XVXQNDZMTALTSN-PMERELPUSA-N
• XLogP: 3.88
• TPSA: 120.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-butyl-3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]benzamide (CID 10311747) is N-butyl-3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]benzamide.

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

The canonical SMILES for N-butyl-3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]benzamide is CCCCNC(=O)c1cccc(COCCOc2ccc(CCNC[C@H](O)c3ccc(O)c(CO)c3)cc2)c1.

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

The InChIKey is XVXQNDZMTALTSN-PMERELPUSA-N. The full InChI is InChI=1S/C31H40N2O6/c1-2-3-14-33-31(37)26-6-4-5-24(18-26)22-38-16-17-39-28-10-7-23(8-11-28)13-15-32-20-30(36)25-9-12-29(35)27(19-25)21-34/h4-12,18-19,30,32,34-36H,2-3,13-17,20-22H2,1H3,(H,33,37)/t30-/m0/s1.

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

N-butyl-3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]benzamide has a molecular weight of 536.67 g/mol, XLogP of 3.88, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]benzamide is sourced from PubChem (CID 10311747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).