acetic acid;1-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]imidazolidin-2-one

C30H45N3O7 — CID 69344747

About acetic acid;1-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]imidazolidin-2-one

acetic acid;1-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]imidazolidin-2-one (PubChem CID 69344747) has the molecular formula C30H45N3O7 and a molecular weight of 559.70 g/mol. Its IUPAC name is acetic acid;1-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]imidazolidin-2-one.

Molecular Properties

• Compound Name: acetic acid;1-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]imidazolidin-2-one
• PubChem CID: 69344747
• Molecular Formula: C30H45N3O7
• Molecular Weight: 559.70 g/mol
• Exact Mass: 559.33
• IUPAC Name: acetic acid;1-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]imidazolidin-2-one
• SMILES: CC(=O)O.O=C1NCCN1c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
• InChI: InChI=1S/C28H41N3O5.C2H4O2/c32-21-24-19-23(11-12-26(24)33)27(34)20-29-13-4-1-2-5-16-36-17-6-3-8-22-9-7-10-25(18-22)31-15-14-30-28(31)35;1-2(3)4/h7,9-12,18-19,27,29,32-34H,1-6,8,13-17,20-21H2,(H,30,35);1H3,(H,3,4)/t27-;/m0./s1
• InChIKey: BADOYHAATZCFJN-YCBFMBTMSA-N
• XLogP: 3.73
• TPSA: 151.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.70
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	6
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 acetic acid;1-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]imidazolidin-2-one?

The IUPAC name of acetic acid;1-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]imidazolidin-2-one (CID 69344747) is acetic acid;1-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]imidazolidin-2-one.

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

The canonical SMILES for acetic acid;1-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]imidazolidin-2-one is CC(=O)O.O=C1NCCN1c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1.

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

The InChIKey is BADOYHAATZCFJN-YCBFMBTMSA-N. The full InChI is InChI=1S/C28H41N3O5.C2H4O2/c32-21-24-19-23(11-12-26(24)33)27(34)20-29-13-4-1-2-5-16-36-17-6-3-8-22-9-7-10-25(18-22)31-15-14-30-28(31)35;1-2(3)4/h7,9-12,18-19,27,29,32-34H,1-6,8,13-17,20-21H2,(H,30,35);1H3,(H,3,4)/t27-;/m0./s1.

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

acetic acid;1-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]imidazolidin-2-one has a molecular weight of 559.70 g/mol, XLogP of 3.73, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;1-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]imidazolidin-2-one is sourced from PubChem (CID 69344747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).