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

C16H32N2O2 — CID 111505061

IUPAC1-(4-ethylcyclohexyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea
SMILESCCC1CCC(NC(=O)NCCCC(C)(C)CO)CC1
InChIInChI=1S/C16H32N2O2/c1-4-13-6-8-14(9-7-13)18-15(20)17-11-5-10-16(2,3)12-19/h13-14,19H,4-12H2,1-3H3,(H2,17,18,20)
InChIKeyMONQSLKYRLWAFC-UHFFFAOYSA-N
MW284.44 g/mol
LogP3.05
Rot. Bonds7

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

1-(4-ethylcyclohexyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea (PubChem CID 111505061) has the molecular formula C16H32N2O2 and a molecular weight of 284.44 g/mol. Its IUPAC name is 1-(4-ethylcyclohexyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea.

Molecular Properties

Compound Name1-(4-ethylcyclohexyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea
PubChem CID111505061
Molecular FormulaC16H32N2O2
Molecular Weight284.44 g/mol
Exact Mass284.25
IUPAC Name1-(4-ethylcyclohexyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea
SMILESCCC1CCC(NC(=O)NCCCC(C)(C)CO)CC1
InChIInChI=1S/C16H32N2O2/c1-4-13-6-8-14(9-7-13)18-15(20)17-11-5-10-16(2,3)12-19/h13-14,19H,4-12H2,1-3H3,(H2,17,18,20)
InChIKeyMONQSLKYRLWAFC-UHFFFAOYSA-N
XLogP3.05
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 53.05
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-butyl-3-(4-ethylcyclohexyl)urea
CID 78894754
1-cyclopropyl-3-(4,4-dimethylpentyl)urea
CID 110617831
1-(4-ethylcyclohexyl)-3-(2,2,2-trifluoroethyl)urea
CID 113225883
1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-methylcyclohexyl)urea
CID 111503873
1-cyclopropyl-3-[(4-ethylcyclohexyl)methyl]urea
CID 115590484
1-ethyl-3-(5-hydroxy-4,4-dimethylpentyl)urea
CID 111470783
1-cyclopropyl-3-(3,3-dimethylbutyl)urea
CID 115580158
1-hexyl-3-[4-(octylcarbamoylamino)cyclohexyl]urea
CID 10200800
ethyl 3-[(4-ethylcyclohexyl)carbamoylamino]propanoate
CID 17174375
1-(5-hydroxy-4,4-dimethylpentyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111631321
1-amino-3-(4-ethylcyclohexyl)urea
CID 61468290
1-cyclopentyl-3-[(4-ethylcyclohexyl)methyl]urea
CID 113226526

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylcyclohexyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea?
The IUPAC name of 1-(4-ethylcyclohexyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea (CID 111505061) is 1-(4-ethylcyclohexyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea.
What is the SMILES notation for 1-(4-ethylcyclohexyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea?
The canonical SMILES for 1-(4-ethylcyclohexyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea is CCC1CCC(NC(=O)NCCCC(C)(C)CO)CC1.
What is the InChIKey of 1-(4-ethylcyclohexyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea?
The InChIKey is MONQSLKYRLWAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O2/c1-4-13-6-8-14(9-7-13)18-15(20)17-11-5-10-16(2,3)12-19/h13-14,19H,4-12H2,1-3H3,(H2,17,18,20).
What are the key properties of 1-(4-ethylcyclohexyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea?
1-(4-ethylcyclohexyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea has a molecular weight of 284.44 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylcyclohexyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea is sourced from PubChem (CID 111505061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).