1-[5,5-dimethyl-3-(4-methylphenyl)-1-octyl-2-oxoimidazolidin-4-yl]-1-hydroxy-3-(4-methylphenyl)urea

C28H40N4O3 — CID 3265467

IUPAC1-[5,5-dimethyl-3-(4-methylphenyl)-1-octyl-2-oxoimidazolidin-4-yl]-1-hydroxy-3-(4-methylphenyl)urea
SMILESCCCCCCCCN1C(=O)N(c2ccc(C)cc2)C(N(O)C(=O)Nc2ccc(C)cc2)C1(C)C
InChIInChI=1S/C28H40N4O3/c1-6-7-8-9-10-11-20-30-27(34)31(24-18-14-22(3)15-19-24)25(28(30,4)5)32(35)26(33)29-23-16-12-21(2)13-17-23/h12-19,25,35H,6-11,20H2,1-5H3,(H,29,33)
InChIKeyTWTSTJKYKYGKGJ-UHFFFAOYSA-N
MW480.65 g/mol
LogP6.93
Rot. Bonds10

About 1-[5,5-dimethyl-3-(4-methylphenyl)-1-octyl-2-oxoimidazolidin-4-yl]-1-hydroxy-3-(4-methylphenyl)urea

1-[5,5-dimethyl-3-(4-methylphenyl)-1-octyl-2-oxoimidazolidin-4-yl]-1-hydroxy-3-(4-methylphenyl)urea (PubChem CID 3265467) has the molecular formula C28H40N4O3 and a molecular weight of 480.65 g/mol. Its IUPAC name is 1-[5,5-dimethyl-3-(4-methylphenyl)-1-octyl-2-oxoimidazolidin-4-yl]-1-hydroxy-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[5,5-dimethyl-3-(4-methylphenyl)-1-octyl-2-oxoimidazolidin-4-yl]-1-hydroxy-3-(4-methylphenyl)urea
PubChem CID3265467
Molecular FormulaC28H40N4O3
Molecular Weight480.65 g/mol
Exact Mass480.31
IUPAC Name1-[5,5-dimethyl-3-(4-methylphenyl)-1-octyl-2-oxoimidazolidin-4-yl]-1-hydroxy-3-(4-methylphenyl)urea
SMILESCCCCCCCCN1C(=O)N(c2ccc(C)cc2)C(N(O)C(=O)Nc2ccc(C)cc2)C1(C)C
InChIInChI=1S/C28H40N4O3/c1-6-7-8-9-10-11-20-30-27(34)31(24-18-14-22(3)15-19-24)25(28(30,4)5)32(35)26(33)29-23-16-12-21(2)13-17-23/h12-19,25,35H,6-11,20H2,1-5H3,(H,29,33)
InChIKeyTWTSTJKYKYGKGJ-UHFFFAOYSA-N
XLogP6.93
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.65
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5,5-dimethyl-3-(4-methylphenyl)-1-octyl-2-oxoimidazolidin-4-yl]-1-hydroxy-3-(4-methylphenyl)urea?
The IUPAC name of 1-[5,5-dimethyl-3-(4-methylphenyl)-1-octyl-2-oxoimidazolidin-4-yl]-1-hydroxy-3-(4-methylphenyl)urea (CID 3265467) is 1-[5,5-dimethyl-3-(4-methylphenyl)-1-octyl-2-oxoimidazolidin-4-yl]-1-hydroxy-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[5,5-dimethyl-3-(4-methylphenyl)-1-octyl-2-oxoimidazolidin-4-yl]-1-hydroxy-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[5,5-dimethyl-3-(4-methylphenyl)-1-octyl-2-oxoimidazolidin-4-yl]-1-hydroxy-3-(4-methylphenyl)urea is CCCCCCCCN1C(=O)N(c2ccc(C)cc2)C(N(O)C(=O)Nc2ccc(C)cc2)C1(C)C.
What is the InChIKey of 1-[5,5-dimethyl-3-(4-methylphenyl)-1-octyl-2-oxoimidazolidin-4-yl]-1-hydroxy-3-(4-methylphenyl)urea?
The InChIKey is TWTSTJKYKYGKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O3/c1-6-7-8-9-10-11-20-30-27(34)31(24-18-14-22(3)15-19-24)25(28(30,4)5)32(35)26(33)29-23-16-12-21(2)13-17-23/h12-19,25,35H,6-11,20H2,1-5H3,(H,29,33).
What are the key properties of 1-[5,5-dimethyl-3-(4-methylphenyl)-1-octyl-2-oxoimidazolidin-4-yl]-1-hydroxy-3-(4-methylphenyl)urea?
1-[5,5-dimethyl-3-(4-methylphenyl)-1-octyl-2-oxoimidazolidin-4-yl]-1-hydroxy-3-(4-methylphenyl)urea has a molecular weight of 480.65 g/mol, XLogP of 6.93, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5,5-dimethyl-3-(4-methylphenyl)-1-octyl-2-oxoimidazolidin-4-yl]-1-hydroxy-3-(4-methylphenyl)urea is sourced from PubChem (CID 3265467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).