1-(1-adamantyl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea

C18H30N2O — CID 108915181

IUPAC1-(1-adamantyl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea
SMILESC/C(=C\NC(=O)NC12CC3CC(CC(C3)C1)C2)C(C)(C)C
InChIInChI=1S/C18H30N2O/c1-12(17(2,3)4)11-19-16(21)20-18-8-13-5-14(9-18)7-15(6-13)10-18/h11,13-15H,5-10H2,1-4H3,(H2,19,20,21)/b12-11+
InChIKeyKQYOAESUMNPSNF-VAWYXSNFSA-N
MW290.45 g/mol
LogP4.20
Rot. Bonds2

About 1-(1-adamantyl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea

1-(1-adamantyl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea (PubChem CID 108915181) has the molecular formula C18H30N2O and a molecular weight of 290.45 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea
PubChem CID108915181
Molecular FormulaC18H30N2O
Molecular Weight290.45 g/mol
Exact Mass290.24
IUPAC Name1-(1-adamantyl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea
SMILESC/C(=C\NC(=O)NC12CC3CC(CC(C3)C1)C2)C(C)(C)C
InChIInChI=1S/C18H30N2O/c1-12(17(2,3)4)11-19-16(21)20-18-8-13-5-14(9-18)7-15(6-13)10-18/h11,13-15H,5-10H2,1-4H3,(H2,19,20,21)/b12-11+
InChIKeyKQYOAESUMNPSNF-VAWYXSNFSA-N
XLogP4.20
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-(1-adamantyl)-3-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]urea
CID 107866668
1-(1-adamantyl)-3-butan-2-ylurea
CID 14149308
1-(1-adamantyl)-3-(4-tert-butylphenyl)urea
CID 108884866
1-(1-adamantyl)-3-cyclopropylurea
CID 3128946
[1-(1-adamantylamino)-2-methyl-1-oxopropan-2-yl] 2,2-dimethylpropanoate
CID 101333972
N-(1-adamantyl)-2-methoxy-2-methylpropanamide
CID 12839089
N-(1-adamantylcarbamoyl)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]acetamide
CID 8767271
N-(1-adamantyl)but-2-enamide
CID 78906637
1-(1-adamantyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea
CID 111503740
N-(1-adamantylcarbamoyl)-2-[[2-(tert-butylamino)-2-oxoethyl]-ethylamino]acetamide
CID 8795359
4-[3-(1-adamantylcarbamoylamino)propanoylamino]-4-methylpentanoic acid
CID 119204442
1-(1-adamantyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea
CID 108907800

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea (CID 108915181) is 1-(1-adamantyl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea is C/C(=C\NC(=O)NC12CC3CC(CC(C3)C1)C2)C(C)(C)C.
What is the InChIKey of 1-(1-adamantyl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea?
The InChIKey is KQYOAESUMNPSNF-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H30N2O/c1-12(17(2,3)4)11-19-16(21)20-18-8-13-5-14(9-18)7-15(6-13)10-18/h11,13-15H,5-10H2,1-4H3,(H2,19,20,21)/b12-11+.
What are the key properties of 1-(1-adamantyl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea?
1-(1-adamantyl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea has a molecular weight of 290.45 g/mol, XLogP of 4.20, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea is sourced from PubChem (CID 108915181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).