1-cyclododecyl-3-[(E)-2-(2-fluorophenyl)ethenyl]urea

C21H31FN2O — CID 108904312

IUPAC1-cyclododecyl-3-[(E)-2-(2-fluorophenyl)ethenyl]urea
SMILESO=C(N/C=C/c1ccccc1F)NC1CCCCCCCCCCC1
InChIInChI=1S/C21H31FN2O/c22-20-15-11-10-12-18(20)16-17-23-21(25)24-19-13-8-6-4-2-1-3-5-7-9-14-19/h10-12,15-17,19H,1-9,13-14H2,(H2,23,24,25)/b17-16+
InChIKeyJNOXXAQSIHIEQT-WUKNDPDISA-N
MW346.49 g/mol
LogP5.77
Rot. Bonds3

About 1-cyclododecyl-3-[(E)-2-(2-fluorophenyl)ethenyl]urea

1-cyclododecyl-3-[(E)-2-(2-fluorophenyl)ethenyl]urea (PubChem CID 108904312) has the molecular formula C21H31FN2O and a molecular weight of 346.49 g/mol. Its IUPAC name is 1-cyclododecyl-3-[(E)-2-(2-fluorophenyl)ethenyl]urea.

Molecular Properties

Compound Name1-cyclododecyl-3-[(E)-2-(2-fluorophenyl)ethenyl]urea
PubChem CID108904312
Molecular FormulaC21H31FN2O
Molecular Weight346.49 g/mol
Exact Mass346.24
IUPAC Name1-cyclododecyl-3-[(E)-2-(2-fluorophenyl)ethenyl]urea
SMILESO=C(N/C=C/c1ccccc1F)NC1CCCCCCCCCCC1
InChIInChI=1S/C21H31FN2O/c22-20-15-11-10-12-18(20)16-17-23-21(25)24-19-13-8-6-4-2-1-3-5-7-9-14-19/h10-12,15-17,19H,1-9,13-14H2,(H2,23,24,25)/b17-16+
InChIKeyJNOXXAQSIHIEQT-WUKNDPDISA-N
XLogP5.77
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.49
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(E)-2-(2-chlorophenyl)ethenyl]-3-cyclododecylurea
CID 108904684
1-cyclododecyl-3-[(E)-2-(2-methylphenyl)ethenyl]urea
CID 108903567
(E)-N-cyclohexyl-3-(2-fluorophenyl)-2-methylprop-2-enamide
CID 110298620
1-ethyl-3-[(E)-2-(2-fluorophenyl)ethenyl]urea
CID 108904341
1-(1-adamantyl)-3-[(E)-2-(2-fluorophenyl)ethenyl]urea
CID 108904449
1-cycloheptyl-3-(2,6-difluorophenyl)urea
CID 47132653
1-[(E)-2-(2-fluorophenyl)ethenyl]-3-(2,4,4-trimethylpentan-2-yl)urea
CID 108904384
1-cyclohexyl-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea
CID 108907580
1-[(E)-2-(3-bromophenyl)ethenyl]-3-cyclopentylurea
CID 108906847
1-(2-chlorophenyl)-3-[(E)-2-(2-fluorophenyl)ethenyl]urea
CID 108904209
1-(2-methylcyclohexyl)-3-[(E)-2-(2-methylphenyl)ethenyl]urea
CID 108903627
(Z)-2-cyano-N-cyclopentyl-3-(2-fluorophenyl)prop-2-enamide
CID 51322190

Frequently Asked Questions

What is the IUPAC name of 1-cyclododecyl-3-[(E)-2-(2-fluorophenyl)ethenyl]urea?
The IUPAC name of 1-cyclododecyl-3-[(E)-2-(2-fluorophenyl)ethenyl]urea (CID 108904312) is 1-cyclododecyl-3-[(E)-2-(2-fluorophenyl)ethenyl]urea.
What is the SMILES notation for 1-cyclododecyl-3-[(E)-2-(2-fluorophenyl)ethenyl]urea?
The canonical SMILES for 1-cyclododecyl-3-[(E)-2-(2-fluorophenyl)ethenyl]urea is O=C(N/C=C/c1ccccc1F)NC1CCCCCCCCCCC1.
What is the InChIKey of 1-cyclododecyl-3-[(E)-2-(2-fluorophenyl)ethenyl]urea?
The InChIKey is JNOXXAQSIHIEQT-WUKNDPDISA-N. The full InChI is InChI=1S/C21H31FN2O/c22-20-15-11-10-12-18(20)16-17-23-21(25)24-19-13-8-6-4-2-1-3-5-7-9-14-19/h10-12,15-17,19H,1-9,13-14H2,(H2,23,24,25)/b17-16+.
What are the key properties of 1-cyclododecyl-3-[(E)-2-(2-fluorophenyl)ethenyl]urea?
1-cyclododecyl-3-[(E)-2-(2-fluorophenyl)ethenyl]urea has a molecular weight of 346.49 g/mol, XLogP of 5.77, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclododecyl-3-[(E)-2-(2-fluorophenyl)ethenyl]urea is sourced from PubChem (CID 108904312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).