1-(5-hydroxy-4,4-dimethylpentyl)-3-(4-methylphenyl)urea

C15H24N2O2 — CID 111472686

IUPAC1-(5-hydroxy-4,4-dimethylpentyl)-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NCCCC(C)(C)CO)cc1
InChIInChI=1S/C15H24N2O2/c1-12-5-7-13(8-6-12)17-14(19)16-10-4-9-15(2,3)11-18/h5-8,18H,4,9-11H2,1-3H3,(H2,16,17,19)
InChIKeyBHPUHMKAVRODSD-UHFFFAOYSA-N
MW264.37 g/mol
LogP2.92
Rot. Bonds6

About 1-(5-hydroxy-4,4-dimethylpentyl)-3-(4-methylphenyl)urea

1-(5-hydroxy-4,4-dimethylpentyl)-3-(4-methylphenyl)urea (PubChem CID 111472686) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 1-(5-hydroxy-4,4-dimethylpentyl)-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-(5-hydroxy-4,4-dimethylpentyl)-3-(4-methylphenyl)urea
PubChem CID111472686
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Name1-(5-hydroxy-4,4-dimethylpentyl)-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NCCCC(C)(C)CO)cc1
InChIInChI=1S/C15H24N2O2/c1-12-5-7-13(8-6-12)17-14(19)16-10-4-9-15(2,3)11-18/h5-8,18H,4,9-11H2,1-3H3,(H2,16,17,19)
InChIKeyBHPUHMKAVRODSD-UHFFFAOYSA-N
XLogP2.92
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-hydroxy-4,4-dimethylpentyl)-3-(4-propan-2-ylphenyl)urea
CID 111472850
1-(5-hydroxy-4,4-dimethylpentyl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
CID 111618292
1-(3-fluoro-4-methoxyphenyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea
CID 111473785
1-(5-hydroxy-4,4-dimethylpentyl)-3-[4-(pyrazol-1-ylmethyl)phenyl]urea
CID 111474317
1-(4-aminobutyl)-3-(4-methylphenyl)urea;hydrochloride
CID 163284843
1-[3-(dimethylamino)propyl]-3-(4-methylphenyl)urea
CID 47103513
1-(5-hydroxy-4,4-dimethylpentyl)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)urea
CID 111474294
1-(5-hydroxy-4,4-dimethylpentyl)-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]urea
CID 111509622
1-(4-methylphenyl)-3-(3-sulfamoylpropyl)urea
CID 61131417
1-[2-(methylamino)ethyl]-3-(4-methylphenyl)urea
CID 62659113
1-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-3-(5-hydroxy-4,4-dimethylpentyl)urea
CID 111473770
1-(5-hydroxy-4,4-dimethylpentyl)-3-(1-propan-2-ylpyrazol-4-yl)urea
CID 111618223

Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxy-4,4-dimethylpentyl)-3-(4-methylphenyl)urea?
The IUPAC name of 1-(5-hydroxy-4,4-dimethylpentyl)-3-(4-methylphenyl)urea (CID 111472686) is 1-(5-hydroxy-4,4-dimethylpentyl)-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-(5-hydroxy-4,4-dimethylpentyl)-3-(4-methylphenyl)urea?
The canonical SMILES for 1-(5-hydroxy-4,4-dimethylpentyl)-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)NCCCC(C)(C)CO)cc1.
What is the InChIKey of 1-(5-hydroxy-4,4-dimethylpentyl)-3-(4-methylphenyl)urea?
The InChIKey is BHPUHMKAVRODSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2/c1-12-5-7-13(8-6-12)17-14(19)16-10-4-9-15(2,3)11-18/h5-8,18H,4,9-11H2,1-3H3,(H2,16,17,19).
What are the key properties of 1-(5-hydroxy-4,4-dimethylpentyl)-3-(4-methylphenyl)urea?
1-(5-hydroxy-4,4-dimethylpentyl)-3-(4-methylphenyl)urea has a molecular weight of 264.37 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxy-4,4-dimethylpentyl)-3-(4-methylphenyl)urea is sourced from PubChem (CID 111472686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).