1-[(E)-3,3-dimethylbut-1-enyl]-3-(2,4,6-trimethylphenyl)urea

C16H24N2O — CID 108911338

IUPAC1-[(E)-3,3-dimethylbut-1-enyl]-3-(2,4,6-trimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)N/C=C/C(C)(C)C)c(C)c1
InChIInChI=1S/C16H24N2O/c1-11-9-12(2)14(13(3)10-11)18-15(19)17-8-7-16(4,5)6/h7-10H,1-6H3,(H2,17,18,19)/b8-7+
InChIKeyGBHFBUOOATVOKH-BQYQJAHWSA-N
MW260.38 g/mol
LogP4.29
Rot. Bonds2

About 1-[(E)-3,3-dimethylbut-1-enyl]-3-(2,4,6-trimethylphenyl)urea

1-[(E)-3,3-dimethylbut-1-enyl]-3-(2,4,6-trimethylphenyl)urea (PubChem CID 108911338) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 1-[(E)-3,3-dimethylbut-1-enyl]-3-(2,4,6-trimethylphenyl)urea.

Molecular Properties

Compound Name1-[(E)-3,3-dimethylbut-1-enyl]-3-(2,4,6-trimethylphenyl)urea
PubChem CID108911338
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name1-[(E)-3,3-dimethylbut-1-enyl]-3-(2,4,6-trimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)N/C=C/C(C)(C)C)c(C)c1
InChIInChI=1S/C16H24N2O/c1-11-9-12(2)14(13(3)10-11)18-15(19)17-8-7-16(4,5)6/h7-10H,1-6H3,(H2,17,18,19)/b8-7+
InChIKeyGBHFBUOOATVOKH-BQYQJAHWSA-N
XLogP4.29
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(E)-2-cyclopropylethenyl]-3-(2,4,6-trimethylphenyl)urea
CID 108915759
1-[(E)-2-cyclopentylethenyl]-3-(2,4,6-trimethylphenyl)urea
CID 108911711
1-(2,6-dichlorophenyl)-3-[(E)-3,3-dimethylbut-1-enyl]urea
CID 108911530
1-(cyclopentylidenemethyl)-3-(2,4,6-trimethylphenyl)urea
CID 108913521
N,N'-bis(2,4,6-trimethylphenyl)propanediamide
CID 746178
N,N'-bis(2,4,6-trimethylphenyl)oxamide
CID 13271247
(E)-N,N'-bis(2,4,6-trimethylphenyl)but-2-enediamide
CID 1091194
1-[(E)-3,3-dimethylbut-1-enyl]-3-naphthalen-2-ylurea
CID 108911462
2,2-dimethyl-3-[(2,4,6-trimethylphenyl)carbamoylamino]propanoic acid
CID 115428267
1-[4-(dimethylamino)phenyl]-3-[(E)-3,3-dimethylbut-1-enyl]urea
CID 108911457
tert-butyl N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]carbamate
CID 25239151
3-oxo-N-(2,4,6-trimethylphenyl)butanamide
CID 793589

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3,3-dimethylbut-1-enyl]-3-(2,4,6-trimethylphenyl)urea?
The IUPAC name of 1-[(E)-3,3-dimethylbut-1-enyl]-3-(2,4,6-trimethylphenyl)urea (CID 108911338) is 1-[(E)-3,3-dimethylbut-1-enyl]-3-(2,4,6-trimethylphenyl)urea.
What is the SMILES notation for 1-[(E)-3,3-dimethylbut-1-enyl]-3-(2,4,6-trimethylphenyl)urea?
The canonical SMILES for 1-[(E)-3,3-dimethylbut-1-enyl]-3-(2,4,6-trimethylphenyl)urea is Cc1cc(C)c(NC(=O)N/C=C/C(C)(C)C)c(C)c1.
What is the InChIKey of 1-[(E)-3,3-dimethylbut-1-enyl]-3-(2,4,6-trimethylphenyl)urea?
The InChIKey is GBHFBUOOATVOKH-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H24N2O/c1-11-9-12(2)14(13(3)10-11)18-15(19)17-8-7-16(4,5)6/h7-10H,1-6H3,(H2,17,18,19)/b8-7+.
What are the key properties of 1-[(E)-3,3-dimethylbut-1-enyl]-3-(2,4,6-trimethylphenyl)urea?
1-[(E)-3,3-dimethylbut-1-enyl]-3-(2,4,6-trimethylphenyl)urea has a molecular weight of 260.38 g/mol, XLogP of 4.29, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3,3-dimethylbut-1-enyl]-3-(2,4,6-trimethylphenyl)urea is sourced from PubChem (CID 108911338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).