acetic acid;N-cyclohexyl-3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]benzamide

C35H46N2O8 — CID 69385310

About acetic acid;N-cyclohexyl-3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]benzamide

acetic acid;N-cyclohexyl-3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]benzamide (PubChem CID 69385310) has the molecular formula C35H46N2O8 and a molecular weight of 622.76 g/mol. Its IUPAC name is acetic acid;N-cyclohexyl-3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]benzamide.

Molecular Properties

• Compound Name: acetic acid;N-cyclohexyl-3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]benzamide
• PubChem CID: 69385310
• Molecular Formula: C35H46N2O8
• Molecular Weight: 622.76 g/mol
• Exact Mass: 622.33
• IUPAC Name: acetic acid;N-cyclohexyl-3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]benzamide
• SMILES: CC(=O)O.O=C(NC1CCCCC1)c1cccc(COCCOc2ccc(CCNC[C@H](O)c3ccc(O)c(CO)c3)cc2)c1
• InChI: InChI=1S/C33H42N2O6.C2H4O2/c36-22-28-20-26(11-14-31(28)37)32(38)21-34-16-15-24-9-12-30(13-10-24)41-18-17-40-23-25-5-4-6-27(19-25)33(39)35-29-7-2-1-3-8-29;1-2(3)4/h4-6,9-14,19-20,29,32,34,36-38H,1-3,7-8,15-18,21-23H2,(H,35,39);1H3,(H,3,4)/t32-;/m0./s1
• InChIKey: HUDIFGXDPDBLCO-UCRKPPETSA-N
• XLogP: 4.50
• TPSA: 157.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.76
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of acetic acid;N-cyclohexyl-3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]benzamide (CID 69385310) is acetic acid;N-cyclohexyl-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 acetic acid;N-cyclohexyl-3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]benzamide?

The canonical SMILES for acetic acid;N-cyclohexyl-3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]benzamide is CC(=O)O.O=C(NC1CCCCC1)c1cccc(COCCOc2ccc(CCNC[C@H](O)c3ccc(O)c(CO)c3)cc2)c1.

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

The InChIKey is HUDIFGXDPDBLCO-UCRKPPETSA-N. The full InChI is InChI=1S/C33H42N2O6.C2H4O2/c36-22-28-20-26(11-14-31(28)37)32(38)21-34-16-15-24-9-12-30(13-10-24)41-18-17-40-23-25-5-4-6-27(19-25)33(39)35-29-7-2-1-3-8-29;1-2(3)4/h4-6,9-14,19-20,29,32,34,36-38H,1-3,7-8,15-18,21-23H2,(H,35,39);1H3,(H,3,4)/t32-;/m0./s1.

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

acetic acid;N-cyclohexyl-3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]benzamide has a molecular weight of 622.76 g/mol, XLogP of 4.50, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;N-cyclohexyl-3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]benzamide is sourced from PubChem (CID 69385310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).