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

C18H28N2O — CID 127581905

IUPAC1-(2-methylcyclohexyl)-3-(4-phenylbutyl)urea
SMILESCC1CCCCC1NC(=O)NCCCCc1ccccc1
InChIInChI=1S/C18H28N2O/c1-15-9-5-6-13-17(15)20-18(21)19-14-8-7-12-16-10-3-2-4-11-16/h2-4,10-11,15,17H,5-9,12-14H2,1H3,(H2,19,20,21)
InChIKeyYSPWPSMMUQNELY-UHFFFAOYSA-N
MW288.43 g/mol
LogP3.89
Rot. Bonds6

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

1-(2-methylcyclohexyl)-3-(4-phenylbutyl)urea (PubChem CID 127581905) has the molecular formula C18H28N2O and a molecular weight of 288.43 g/mol. Its IUPAC name is 1-(2-methylcyclohexyl)-3-(4-phenylbutyl)urea.

Molecular Properties

Compound Name1-(2-methylcyclohexyl)-3-(4-phenylbutyl)urea
PubChem CID127581905
Molecular FormulaC18H28N2O
Molecular Weight288.43 g/mol
Exact Mass288.22
IUPAC Name1-(2-methylcyclohexyl)-3-(4-phenylbutyl)urea
SMILESCC1CCCCC1NC(=O)NCCCCc1ccccc1
InChIInChI=1S/C18H28N2O/c1-15-9-5-6-13-17(15)20-18(21)19-14-8-7-12-16-10-3-2-4-11-16/h2-4,10-11,15,17H,5-9,12-14H2,1H3,(H2,19,20,21)
InChIKeyYSPWPSMMUQNELY-UHFFFAOYSA-N
XLogP3.89
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-(2-methylcyclohexyl)-3-(4-phenylbutyl)urea?
The IUPAC name of 1-(2-methylcyclohexyl)-3-(4-phenylbutyl)urea (CID 127581905) is 1-(2-methylcyclohexyl)-3-(4-phenylbutyl)urea.
What is the SMILES notation for 1-(2-methylcyclohexyl)-3-(4-phenylbutyl)urea?
The canonical SMILES for 1-(2-methylcyclohexyl)-3-(4-phenylbutyl)urea is CC1CCCCC1NC(=O)NCCCCc1ccccc1.
What is the InChIKey of 1-(2-methylcyclohexyl)-3-(4-phenylbutyl)urea?
The InChIKey is YSPWPSMMUQNELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-15-9-5-6-13-17(15)20-18(21)19-14-8-7-12-16-10-3-2-4-11-16/h2-4,10-11,15,17H,5-9,12-14H2,1H3,(H2,19,20,21).
What are the key properties of 1-(2-methylcyclohexyl)-3-(4-phenylbutyl)urea?
1-(2-methylcyclohexyl)-3-(4-phenylbutyl)urea has a molecular weight of 288.43 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylcyclohexyl)-3-(4-phenylbutyl)urea is sourced from PubChem (CID 127581905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).