1-(1-hydroxy-2-methylpropan-2-yl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea

C12H24N2O2 — CID 108915237

IUPAC1-(1-hydroxy-2-methylpropan-2-yl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea
SMILESC/C(=C\NC(=O)NC(C)(C)CO)C(C)(C)C
InChIInChI=1S/C12H24N2O2/c1-9(11(2,3)4)7-13-10(16)14-12(5,6)8-15/h7,15H,8H2,1-6H3,(H2,13,14,16)/b9-7+
InChIKeyDMKXFHCZXSSKTI-VQHVLOKHSA-N
MW228.34 g/mol
LogP2.01
Rot. Bonds3

About 1-(1-hydroxy-2-methylpropan-2-yl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea

1-(1-hydroxy-2-methylpropan-2-yl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea (PubChem CID 108915237) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 1-(1-hydroxy-2-methylpropan-2-yl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea.

Molecular Properties

Compound Name1-(1-hydroxy-2-methylpropan-2-yl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea
PubChem CID108915237
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name1-(1-hydroxy-2-methylpropan-2-yl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea
SMILESC/C(=C\NC(=O)NC(C)(C)CO)C(C)(C)C
InChIInChI=1S/C12H24N2O2/c1-9(11(2,3)4)7-13-10(16)14-12(5,6)8-15/h7,15H,8H2,1-6H3,(H2,13,14,16)/b9-7+
InChIKeyDMKXFHCZXSSKTI-VQHVLOKHSA-N
XLogP2.01
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(E)-2,3,3-trimethylbut-1-enyl]propanamide
CID 146429738
2-[[(E)-2,3,3-trimethylbut-1-enyl]carbamoylamino]propanoic acid
CID 108914996
1-(cyclohexylidenemethyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 108912681
1-(1-hydroxy-2-methylpropan-2-yl)-3-(trifluoromethyl)urea
CID 108866090
ethyl 3-[[(E)-2,3,3-trimethylbut-1-enyl]carbamoylamino]propanoate
CID 108915240
1-pyrimidin-2-yl-3-[(E)-2,3,3-trimethylbut-1-enyl]urea
CID 108915067
1-(1-adamantyl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea
CID 108915181
1-[2-(4-fluorophenyl)ethyl]-3-[(E)-2,3,3-trimethylbut-1-enyl]urea
CID 108915195
1-[(2-chlorophenyl)methyl]-3-[(E)-2,3,3-trimethylbut-1-enyl]urea
CID 108914972
1-[(E)-2-(2-chlorophenyl)ethenyl]-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 108904876
1-(1-phenylethyl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea
CID 108914983
1-(5-bromopyrimidin-2-yl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea
CID 108915270

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-2-methylpropan-2-yl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea?
The IUPAC name of 1-(1-hydroxy-2-methylpropan-2-yl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea (CID 108915237) is 1-(1-hydroxy-2-methylpropan-2-yl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea.
What is the SMILES notation for 1-(1-hydroxy-2-methylpropan-2-yl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea?
The canonical SMILES for 1-(1-hydroxy-2-methylpropan-2-yl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea is C/C(=C\NC(=O)NC(C)(C)CO)C(C)(C)C.
What is the InChIKey of 1-(1-hydroxy-2-methylpropan-2-yl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea?
The InChIKey is DMKXFHCZXSSKTI-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-9(11(2,3)4)7-13-10(16)14-12(5,6)8-15/h7,15H,8H2,1-6H3,(H2,13,14,16)/b9-7+.
What are the key properties of 1-(1-hydroxy-2-methylpropan-2-yl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea?
1-(1-hydroxy-2-methylpropan-2-yl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea has a molecular weight of 228.34 g/mol, XLogP of 2.01, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-2-methylpropan-2-yl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea is sourced from PubChem (CID 108915237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).