1-(2-adamantyl)-3-[1-(3,4-difluorophenyl)ethyl]urea

C19H24F2N2O — CID 112817898

IUPAC1-(2-adamantyl)-3-[1-(3,4-difluorophenyl)ethyl]urea
SMILESCC(NC(=O)NC1C2CC3CC(C2)CC1C3)c1ccc(F)c(F)c1
InChIInChI=1S/C19H24F2N2O/c1-10(13-2-3-16(20)17(21)9-13)22-19(24)23-18-14-5-11-4-12(7-14)8-15(18)6-11/h2-3,9-12,14-15,18H,4-8H2,1H3,(H2,22,23,24)
InChIKeyHWHJVOUCSXFDCS-UHFFFAOYSA-N
MW334.41 g/mol
LogP4.15
Rot. Bonds3

About 1-(2-adamantyl)-3-[1-(3,4-difluorophenyl)ethyl]urea

1-(2-adamantyl)-3-[1-(3,4-difluorophenyl)ethyl]urea (PubChem CID 112817898) has the molecular formula C19H24F2N2O and a molecular weight of 334.41 g/mol. Its IUPAC name is 1-(2-adamantyl)-3-[1-(3,4-difluorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-(2-adamantyl)-3-[1-(3,4-difluorophenyl)ethyl]urea
PubChem CID112817898
Molecular FormulaC19H24F2N2O
Molecular Weight334.41 g/mol
Exact Mass334.19
IUPAC Name1-(2-adamantyl)-3-[1-(3,4-difluorophenyl)ethyl]urea
SMILESCC(NC(=O)NC1C2CC3CC(C2)CC1C3)c1ccc(F)c(F)c1
InChIInChI=1S/C19H24F2N2O/c1-10(13-2-3-16(20)17(21)9-13)22-19(24)23-18-14-5-11-4-12(7-14)8-15(18)6-11/h2-3,9-12,14-15,18H,4-8H2,1H3,(H2,22,23,24)
InChIKeyHWHJVOUCSXFDCS-UHFFFAOYSA-N
XLogP4.15
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-adamantyl)-3-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]urea
CID 112832137
1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[1-(3,4-difluorophenyl)ethyl]urea
CID 48955301
1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-(2-methylpropyl)urea
CID 51650211
N-(2-adamantyl)-4-[1-(3,4-difluorophenyl)ethyl]morpholine-2-carboxamide
CID 66555578
1-(3,5-difluorophenyl)-3-[1-(3,4-difluorophenyl)ethyl]urea
CID 47033191
1-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-3-[1-(3,4-difluorophenyl)ethyl]urea
CID 71924034
N-[1-(3,4-difluorophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 43702101
ethyl 4-[[(1S)-1-(3,4-difluorophenyl)ethyl]carbamoylamino]piperidine-1-carboxylate
CID 51728637
(1S,5R)-N-[(1R)-1-(3,4-difluorophenyl)ethyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 26526461
2-chloro-N-[1-(3,4-difluorophenyl)ethyl]propanamide
CID 43697344
2-[4-[1-(3,4-difluorophenyl)ethylcarbamoylamino]piperidin-1-yl]-N,N-dimethylacetamide
CID 136524638
1-(2-cyclopropyl-1-hydroxypropan-2-yl)-3-[1-(3,4-difluorophenyl)ethyl]urea
CID 71969083

Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyl)-3-[1-(3,4-difluorophenyl)ethyl]urea?
The IUPAC name of 1-(2-adamantyl)-3-[1-(3,4-difluorophenyl)ethyl]urea (CID 112817898) is 1-(2-adamantyl)-3-[1-(3,4-difluorophenyl)ethyl]urea.
What is the SMILES notation for 1-(2-adamantyl)-3-[1-(3,4-difluorophenyl)ethyl]urea?
The canonical SMILES for 1-(2-adamantyl)-3-[1-(3,4-difluorophenyl)ethyl]urea is CC(NC(=O)NC1C2CC3CC(C2)CC1C3)c1ccc(F)c(F)c1.
What is the InChIKey of 1-(2-adamantyl)-3-[1-(3,4-difluorophenyl)ethyl]urea?
The InChIKey is HWHJVOUCSXFDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N2O/c1-10(13-2-3-16(20)17(21)9-13)22-19(24)23-18-14-5-11-4-12(7-14)8-15(18)6-11/h2-3,9-12,14-15,18H,4-8H2,1H3,(H2,22,23,24).
What are the key properties of 1-(2-adamantyl)-3-[1-(3,4-difluorophenyl)ethyl]urea?
1-(2-adamantyl)-3-[1-(3,4-difluorophenyl)ethyl]urea has a molecular weight of 334.41 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)-3-[1-(3,4-difluorophenyl)ethyl]urea is sourced from PubChem (CID 112817898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).