1-cyclooctyl-3-(5-hydroxy-4,4-dimethylpentyl)-1-methylurea

C17H34N2O2 — CID 111755072

IUPAC1-cyclooctyl-3-(5-hydroxy-4,4-dimethylpentyl)-1-methylurea
SMILESCN(C(=O)NCCCC(C)(C)CO)C1CCCCCCC1
InChIInChI=1S/C17H34N2O2/c1-17(2,14-20)12-9-13-18-16(21)19(3)15-10-7-5-4-6-8-11-15/h15,20H,4-14H2,1-3H3,(H,18,21)
InChIKeyCUCXKLQFQHMHES-UHFFFAOYSA-N
MW298.47 g/mol
LogP3.54
Rot. Bonds6

About 1-cyclooctyl-3-(5-hydroxy-4,4-dimethylpentyl)-1-methylurea

1-cyclooctyl-3-(5-hydroxy-4,4-dimethylpentyl)-1-methylurea (PubChem CID 111755072) has the molecular formula C17H34N2O2 and a molecular weight of 298.47 g/mol. Its IUPAC name is 1-cyclooctyl-3-(5-hydroxy-4,4-dimethylpentyl)-1-methylurea.

Molecular Properties

Compound Name1-cyclooctyl-3-(5-hydroxy-4,4-dimethylpentyl)-1-methylurea
PubChem CID111755072
Molecular FormulaC17H34N2O2
Molecular Weight298.47 g/mol
Exact Mass298.26
IUPAC Name1-cyclooctyl-3-(5-hydroxy-4,4-dimethylpentyl)-1-methylurea
SMILESCN(C(=O)NCCCC(C)(C)CO)C1CCCCCCC1
InChIInChI=1S/C17H34N2O2/c1-17(2,14-20)12-9-13-18-16(21)19(3)15-10-7-5-4-6-8-11-15/h15,20H,4-14H2,1-3H3,(H,18,21)
InChIKeyCUCXKLQFQHMHES-UHFFFAOYSA-N
XLogP3.54
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 78892469
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3-(2-aminoethyl)-1-cycloheptyl-1-methylurea
CID 82508731
1-cyclopentyl-1-methyl-3-propylurea
CID 115575080
1-cyclohexyl-1-methyl-3-(2,2,2-trifluoroethyl)urea
CID 115584066
3-[[cyclohexyl(methyl)carbamoyl]amino]-2,2-dimethylpropanoic acid
CID 113308086
3-(5-hydroxy-4,4-dimethylpentyl)-1-methyl-1-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]urea
CID 97048773
1-cyclopropyl-3-(2-hydroxyethyl)-1-methylurea
CID 131224318
1-cyclobutyl-1-methyl-3-(2,2,2-trifluoroethyl)urea
CID 115662998
1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-methylcyclohexyl)urea
CID 111503873
1-cyclohexyl-1-methyl-3-(oxan-4-ylmethyl)urea
CID 108912761
ethyl 2-[[cyclohexyl(methyl)carbamoyl]amino]acetate
CID 43384978

Frequently Asked Questions

What is the IUPAC name of 1-cyclooctyl-3-(5-hydroxy-4,4-dimethylpentyl)-1-methylurea?
The IUPAC name of 1-cyclooctyl-3-(5-hydroxy-4,4-dimethylpentyl)-1-methylurea (CID 111755072) is 1-cyclooctyl-3-(5-hydroxy-4,4-dimethylpentyl)-1-methylurea.
What is the SMILES notation for 1-cyclooctyl-3-(5-hydroxy-4,4-dimethylpentyl)-1-methylurea?
The canonical SMILES for 1-cyclooctyl-3-(5-hydroxy-4,4-dimethylpentyl)-1-methylurea is CN(C(=O)NCCCC(C)(C)CO)C1CCCCCCC1.
What is the InChIKey of 1-cyclooctyl-3-(5-hydroxy-4,4-dimethylpentyl)-1-methylurea?
The InChIKey is CUCXKLQFQHMHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2O2/c1-17(2,14-20)12-9-13-18-16(21)19(3)15-10-7-5-4-6-8-11-15/h15,20H,4-14H2,1-3H3,(H,18,21).
What are the key properties of 1-cyclooctyl-3-(5-hydroxy-4,4-dimethylpentyl)-1-methylurea?
1-cyclooctyl-3-(5-hydroxy-4,4-dimethylpentyl)-1-methylurea has a molecular weight of 298.47 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclooctyl-3-(5-hydroxy-4,4-dimethylpentyl)-1-methylurea is sourced from PubChem (CID 111755072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).