1-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-3-phenylurea

C32H43N3O5 — CID 10152918

About 1-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-3-phenylurea

1-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-3-phenylurea (PubChem CID 10152918) has the molecular formula C32H43N3O5 and a molecular weight of 549.71 g/mol. Its IUPAC name is 1-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-3-phenylurea
• PubChem CID: 10152918
• Molecular Formula: C32H43N3O5
• Molecular Weight: 549.71 g/mol
• Exact Mass: 549.32
• IUPAC Name: 1-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-3-phenylurea
• SMILES: O=C(Nc1ccccc1)Nc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
• InChI: InChI=1S/C32H43N3O5/c36-24-27-22-26(16-17-30(27)37)31(38)23-33-18-7-1-2-8-19-40-20-9-6-11-25-12-10-15-29(21-25)35-32(39)34-28-13-4-3-5-14-28/h3-5,10,12-17,21-22,31,33,36-38H,1-2,6-9,11,18-20,23-24H2,(H2,34,35,39)/t31-/m0/s1
• InChIKey: VFFNOKINDQJESJ-HKBQPEDESA-N
• XLogP: 5.75
• TPSA: 123.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	549.71
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-3-phenylurea?

The IUPAC name of 1-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-3-phenylurea (CID 10152918) is 1-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-3-phenylurea.

What is the SMILES notation for 1-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-3-phenylurea?

The canonical SMILES for 1-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1.

What is the InChIKey of 1-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-3-phenylurea?

The InChIKey is VFFNOKINDQJESJ-HKBQPEDESA-N. The full InChI is InChI=1S/C32H43N3O5/c36-24-27-22-26(16-17-30(27)37)31(38)23-33-18-7-1-2-8-19-40-20-9-6-11-25-12-10-15-29(21-25)35-32(39)34-28-13-4-3-5-14-28/h3-5,10,12-17,21-22,31,33,36-38H,1-2,6-9,11,18-20,23-24H2,(H2,34,35,39)/t31-/m0/s1.

What are the key properties of 1-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-3-phenylurea?

1-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-3-phenylurea has a molecular weight of 549.71 g/mol, XLogP of 5.75, 18 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-3-phenylurea is sourced from PubChem (CID 10152918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).