1-(1-adamantyl)-3-[3-(difluoromethoxy)phenyl]urea

C18H22F2N2O2 — CID 70694281

IUPAC1-(1-adamantyl)-3-[3-(difluoromethoxy)phenyl]urea
SMILESO=C(Nc1cccc(OC(F)F)c1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H22F2N2O2/c19-16(20)24-15-3-1-2-14(7-15)21-17(23)22-18-8-11-4-12(9-18)6-13(5-11)10-18/h1-3,7,11-13,16H,4-6,8-10H2,(H2,21,22,23)
InChIKeyJKXNSDPOYNVZSD-UHFFFAOYSA-N
MW336.38 g/mol
LogP4.38
Rot. Bonds4

About 1-(1-adamantyl)-3-[3-(difluoromethoxy)phenyl]urea

1-(1-adamantyl)-3-[3-(difluoromethoxy)phenyl]urea (PubChem CID 70694281) has the molecular formula C18H22F2N2O2 and a molecular weight of 336.38 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[3-(difluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[3-(difluoromethoxy)phenyl]urea
PubChem CID70694281
Molecular FormulaC18H22F2N2O2
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Name1-(1-adamantyl)-3-[3-(difluoromethoxy)phenyl]urea
SMILESO=C(Nc1cccc(OC(F)F)c1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H22F2N2O2/c19-16(20)24-15-3-1-2-14(7-15)21-17(23)22-18-8-11-4-12(9-18)6-13(5-11)10-18/h1-3,7,11-13,16H,4-6,8-10H2,(H2,21,22,23)
InChIKeyJKXNSDPOYNVZSD-UHFFFAOYSA-N
XLogP4.38
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-(1-adamantylcarbamoylamino)phenoxy]benzoic acid
CID 25014864
1-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-3-(3-phenoxyphenyl)urea
CID 143220096
1-(1-bicyclo[1.1.1]pentanyl)-3-[[3-(difluoromethoxy)phenyl]methyl]urea
CID 169150536
1-(1-adamantyl)-3-(3-benzoylphenyl)urea
CID 59168639
1-(1-adamantyl)-3-[3-(3-morpholin-4-ylpropoxy)phenyl]urea
CID 25014955
4-(1-adamantylcarbamoylamino)benzamide
CID 108896054
1-[3-(difluoromethoxy)phenyl]-3-[[4-(difluoromethoxy)phenyl]methyl]urea
CID 55738771
1-[3-(difluoromethoxy)phenyl]-3-(oxan-4-yl)urea
CID 86776784
1-(1-adamantyl)-3-(3,5-dihydroxyphenyl)urea
CID 108895563
1-[3-(difluoromethoxy)phenyl]-3-[(1-phenylcyclopropyl)methyl]urea
CID 47039477
1-(1-adamantyl)-3-(3,5-difluoro-4-hydroxyphenyl)urea
CID 22932395
3-[[3-(difluoromethoxy)phenyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 103550191

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[3-(difluoromethoxy)phenyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[3-(difluoromethoxy)phenyl]urea (CID 70694281) is 1-(1-adamantyl)-3-[3-(difluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[3-(difluoromethoxy)phenyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[3-(difluoromethoxy)phenyl]urea is O=C(Nc1cccc(OC(F)F)c1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[3-(difluoromethoxy)phenyl]urea?
The InChIKey is JKXNSDPOYNVZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N2O2/c19-16(20)24-15-3-1-2-14(7-15)21-17(23)22-18-8-11-4-12(9-18)6-13(5-11)10-18/h1-3,7,11-13,16H,4-6,8-10H2,(H2,21,22,23).
What are the key properties of 1-(1-adamantyl)-3-[3-(difluoromethoxy)phenyl]urea?
1-(1-adamantyl)-3-[3-(difluoromethoxy)phenyl]urea has a molecular weight of 336.38 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[3-(difluoromethoxy)phenyl]urea is sourced from PubChem (CID 70694281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).