1-(4-hydroxy-2-methylcyclohexyl)-3-(4-phenylbutyl)urea

C18H28N2O2 — CID 154665781

IUPAC1-(4-hydroxy-2-methylcyclohexyl)-3-(4-phenylbutyl)urea
SMILESCC1CC(O)CCC1NC(=O)NCCCCc1ccccc1
InChIInChI=1S/C18H28N2O2/c1-14-13-16(21)10-11-17(14)20-18(22)19-12-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,14,16-17,21H,5-6,9-13H2,1H3,(H2,19,20,22)
InChIKeyRNXIGHSJBVOLTC-UHFFFAOYSA-N
MW304.43 g/mol
LogP2.86
Rot. Bonds6

About 1-(4-hydroxy-2-methylcyclohexyl)-3-(4-phenylbutyl)urea

1-(4-hydroxy-2-methylcyclohexyl)-3-(4-phenylbutyl)urea (PubChem CID 154665781) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 1-(4-hydroxy-2-methylcyclohexyl)-3-(4-phenylbutyl)urea.

Molecular Properties

Compound Name1-(4-hydroxy-2-methylcyclohexyl)-3-(4-phenylbutyl)urea
PubChem CID154665781
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name1-(4-hydroxy-2-methylcyclohexyl)-3-(4-phenylbutyl)urea
SMILESCC1CC(O)CCC1NC(=O)NCCCCc1ccccc1
InChIInChI=1S/C18H28N2O2/c1-14-13-16(21)10-11-17(14)20-18(22)19-12-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,14,16-17,21H,5-6,9-13H2,1H3,(H2,19,20,22)
InChIKeyRNXIGHSJBVOLTC-UHFFFAOYSA-N
XLogP2.86
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.86
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2-methylcyclohexyl)-3-(4-phenylbutyl)urea?
The IUPAC name of 1-(4-hydroxy-2-methylcyclohexyl)-3-(4-phenylbutyl)urea (CID 154665781) is 1-(4-hydroxy-2-methylcyclohexyl)-3-(4-phenylbutyl)urea.
What is the SMILES notation for 1-(4-hydroxy-2-methylcyclohexyl)-3-(4-phenylbutyl)urea?
The canonical SMILES for 1-(4-hydroxy-2-methylcyclohexyl)-3-(4-phenylbutyl)urea is CC1CC(O)CCC1NC(=O)NCCCCc1ccccc1.
What is the InChIKey of 1-(4-hydroxy-2-methylcyclohexyl)-3-(4-phenylbutyl)urea?
The InChIKey is RNXIGHSJBVOLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-14-13-16(21)10-11-17(14)20-18(22)19-12-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,14,16-17,21H,5-6,9-13H2,1H3,(H2,19,20,22).
What are the key properties of 1-(4-hydroxy-2-methylcyclohexyl)-3-(4-phenylbutyl)urea?
1-(4-hydroxy-2-methylcyclohexyl)-3-(4-phenylbutyl)urea has a molecular weight of 304.43 g/mol, XLogP of 2.86, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2-methylcyclohexyl)-3-(4-phenylbutyl)urea is sourced from PubChem (CID 154665781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).