1-(2-cyclohexylethyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea

C26H31N3O4 — CID 11525218

IUPAC1-(2-cyclohexylethyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)NCCC4CCCCC4)cc3)c2cc1OC
InChIInChI=1S/C26H31N3O4/c1-31-24-16-21-22(17-25(24)32-2)27-15-13-23(21)33-20-10-8-19(9-11-20)29-26(30)28-14-12-18-6-4-3-5-7-18/h8-11,13,15-18H,3-7,12,14H2,1-2H3,(H2,28,29,30)
InChIKeyUYKAWFPHLALKPV-UHFFFAOYSA-N
MW449.55 g/mol
LogP6.14
Rot. Bonds8

About 1-(2-cyclohexylethyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea

1-(2-cyclohexylethyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea (PubChem CID 11525218) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is 1-(2-cyclohexylethyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea.

Molecular Properties

Compound Name1-(2-cyclohexylethyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea
PubChem CID11525218
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name1-(2-cyclohexylethyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)NCCC4CCCCC4)cc3)c2cc1OC
InChIInChI=1S/C26H31N3O4/c1-31-24-16-21-22(17-25(24)32-2)27-15-13-23(21)33-20-10-8-19(9-11-20)29-26(30)28-14-12-18-6-4-3-5-7-18/h8-11,13,15-18H,3-7,12,14H2,1-2H3,(H2,28,29,30)
InChIKeyUYKAWFPHLALKPV-UHFFFAOYSA-N
XLogP6.14
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexylethyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea?
The IUPAC name of 1-(2-cyclohexylethyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea (CID 11525218) is 1-(2-cyclohexylethyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea.
What is the SMILES notation for 1-(2-cyclohexylethyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea?
The canonical SMILES for 1-(2-cyclohexylethyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea is COc1cc2nccc(Oc3ccc(NC(=O)NCCC4CCCCC4)cc3)c2cc1OC.
What is the InChIKey of 1-(2-cyclohexylethyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea?
The InChIKey is UYKAWFPHLALKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-31-24-16-21-22(17-25(24)32-2)27-15-13-23(21)33-20-10-8-19(9-11-20)29-26(30)28-14-12-18-6-4-3-5-7-18/h8-11,13,15-18H,3-7,12,14H2,1-2H3,(H2,28,29,30).
What are the key properties of 1-(2-cyclohexylethyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea?
1-(2-cyclohexylethyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea has a molecular weight of 449.55 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexylethyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea is sourced from PubChem (CID 11525218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).