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

C10H22N2O2 — CID 111470783

IUPAC1-ethyl-3-(5-hydroxy-4,4-dimethylpentyl)urea
SMILESCCNC(=O)NCCCC(C)(C)CO
InChIInChI=1S/C10H22N2O2/c1-4-11-9(14)12-7-5-6-10(2,3)8-13/h13H,4-8H2,1-3H3,(H2,11,12,14)
InChIKeyVCJGOMZTEMTULY-UHFFFAOYSA-N
MW202.30 g/mol
LogP1.10
Rot. Bonds6

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

1-ethyl-3-(5-hydroxy-4,4-dimethylpentyl)urea (PubChem CID 111470783) has the molecular formula C10H22N2O2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 1-ethyl-3-(5-hydroxy-4,4-dimethylpentyl)urea.

Molecular Properties

Compound Name1-ethyl-3-(5-hydroxy-4,4-dimethylpentyl)urea
PubChem CID111470783
Molecular FormulaC10H22N2O2
Molecular Weight202.30 g/mol
Exact Mass202.17
IUPAC Name1-ethyl-3-(5-hydroxy-4,4-dimethylpentyl)urea
SMILESCCNC(=O)NCCCC(C)(C)CO
InChIInChI=1S/C10H22N2O2/c1-4-11-9(14)12-7-5-6-10(2,3)8-13/h13H,4-8H2,1-3H3,(H2,11,12,14)
InChIKeyVCJGOMZTEMTULY-UHFFFAOYSA-N
XLogP1.10
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 51.10
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

1,3-Bis(6-hydroxy-5,5-dimethylhexyl)urea
CID 11638274
1-Ethyl-3-(3-hydroxy-4,4-dimethylpentyl)urea
CID 71787640
1-Cyclopropyl-3-(5-hydroxy-4,4-dimethylpentyl)-1-methylurea
CID 71857215
N-(5-hydroxy-4,4-dimethylpentyl)-4,4-dimethylazepane-1-carboxamide
CID 71857219
1-Cyclobutyl-3-(5-hydroxy-4,4-dimethylpentyl)-1-methylurea
CID 71922250
1-(5-Hydroxy-4-methylpentyl)-3-(2,2,2-trifluoroethyl)urea
CID 103859162
1-(3-Fluoropropyl)-3-(1-hydroxy-4,4-dimethylpentan-2-yl)urea
CID 110007197
1-(5-Hydroxy-4,4-dimethylpentyl)-3-(2,2,2-trifluoroethyl)urea
CID 111474170
1-(2,2-Difluoroethyl)-3-(5-hydroxy-4,4-dimethylpentyl)-1-methylurea
CID 112045564
1-(3-Fluoropropyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 112334172
1-(3-Fluoropropyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea
CID 112347985
1-(5-Hydroxy-2,2-dimethylpentyl)-3-(2,2,2-trifluoroethyl)urea
CID 113347871

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(5-hydroxy-4,4-dimethylpentyl)urea?
The IUPAC name of 1-ethyl-3-(5-hydroxy-4,4-dimethylpentyl)urea (CID 111470783) is 1-ethyl-3-(5-hydroxy-4,4-dimethylpentyl)urea.
What is the SMILES notation for 1-ethyl-3-(5-hydroxy-4,4-dimethylpentyl)urea?
The canonical SMILES for 1-ethyl-3-(5-hydroxy-4,4-dimethylpentyl)urea is CCNC(=O)NCCCC(C)(C)CO.
What is the InChIKey of 1-ethyl-3-(5-hydroxy-4,4-dimethylpentyl)urea?
The InChIKey is VCJGOMZTEMTULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2O2/c1-4-11-9(14)12-7-5-6-10(2,3)8-13/h13H,4-8H2,1-3H3,(H2,11,12,14).
What are the key properties of 1-ethyl-3-(5-hydroxy-4,4-dimethylpentyl)urea?
1-ethyl-3-(5-hydroxy-4,4-dimethylpentyl)urea has a molecular weight of 202.30 g/mol, XLogP of 1.10, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(5-hydroxy-4,4-dimethylpentyl)urea is sourced from PubChem (CID 111470783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).