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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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).