3-[1-(2,3-difluorophenyl)ethyl]-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea

C17H24F2N2O2 — CID 86784726

IUPAC3-[1-(2,3-difluorophenyl)ethyl]-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea
SMILESCC(NC(=O)N(C)CC1CCCCC1O)c1cccc(F)c1F
InChIInChI=1S/C17H24F2N2O2/c1-11(13-7-5-8-14(18)16(13)19)20-17(23)21(2)10-12-6-3-4-9-15(12)22/h5,7-8,11-12,15,22H,3-4,6,9-10H2,1-2H3,(H,20,23)
InChIKeyLGWLFWYJGXGQHB-UHFFFAOYSA-N
MW326.39 g/mol
LogP3.22
Rot. Bonds4

About 3-[1-(2,3-difluorophenyl)ethyl]-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea

3-[1-(2,3-difluorophenyl)ethyl]-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea (PubChem CID 86784726) has the molecular formula C17H24F2N2O2 and a molecular weight of 326.39 g/mol. Its IUPAC name is 3-[1-(2,3-difluorophenyl)ethyl]-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-[1-(2,3-difluorophenyl)ethyl]-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea
PubChem CID86784726
Molecular FormulaC17H24F2N2O2
Molecular Weight326.39 g/mol
Exact Mass326.18
IUPAC Name3-[1-(2,3-difluorophenyl)ethyl]-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea
SMILESCC(NC(=O)N(C)CC1CCCCC1O)c1cccc(F)c1F
InChIInChI=1S/C17H24F2N2O2/c1-11(13-7-5-8-14(18)16(13)19)20-17(23)21(2)10-12-6-3-4-9-15(12)22/h5,7-8,11-12,15,22H,3-4,6,9-10H2,1-2H3,(H,20,23)
InChIKeyLGWLFWYJGXGQHB-UHFFFAOYSA-N
XLogP3.22
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-(1-pyridin-4-ylethyl)urea
CID 75483877
3-[1-(2,5-difluorophenyl)propyl]-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea
CID 110012598
3-[4-(dimethylamino)butan-2-yl]-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea
CID 110011987
3-(2-fluorophenyl)-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea
CID 109395391
3-[1-(1H-benzimidazol-2-yl)ethyl]-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea
CID 110011834
[2-[1-(2,3-difluorophenyl)ethylamino]cyclohexyl]methanol
CID 103924816
1-[(2-hydroxycyclohexyl)methyl]-3-(2-methoxy-1-phenylethyl)-1-methylurea
CID 110012205
3-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea
CID 75473245
1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-[1-(oxan-4-yl)ethyl]urea
CID 110012762
(E)-3-(2,6-difluorophenyl)-N-[(2-hydroxycyclopentyl)methyl]-N-methylprop-2-enamide
CID 109399846
3-[(2,5-difluorophenyl)methyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea
CID 109398607
1-methyl-3-(1-naphthalen-1-ylethyl)-1-(oxan-2-ylmethyl)urea
CID 86826830

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,3-difluorophenyl)ethyl]-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea?
The IUPAC name of 3-[1-(2,3-difluorophenyl)ethyl]-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea (CID 86784726) is 3-[1-(2,3-difluorophenyl)ethyl]-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea.
What is the SMILES notation for 3-[1-(2,3-difluorophenyl)ethyl]-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea?
The canonical SMILES for 3-[1-(2,3-difluorophenyl)ethyl]-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea is CC(NC(=O)N(C)CC1CCCCC1O)c1cccc(F)c1F.
What is the InChIKey of 3-[1-(2,3-difluorophenyl)ethyl]-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea?
The InChIKey is LGWLFWYJGXGQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N2O2/c1-11(13-7-5-8-14(18)16(13)19)20-17(23)21(2)10-12-6-3-4-9-15(12)22/h5,7-8,11-12,15,22H,3-4,6,9-10H2,1-2H3,(H,20,23).
What are the key properties of 3-[1-(2,3-difluorophenyl)ethyl]-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea?
3-[1-(2,3-difluorophenyl)ethyl]-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea has a molecular weight of 326.39 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,3-difluorophenyl)ethyl]-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea is sourced from PubChem (CID 86784726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).