1-[(E)-2-(4-bromophenyl)ethenyl]-3-(2,4,4-trimethylpentan-2-yl)urea

C17H25BrN2O — CID 108908849

IUPAC1-[(E)-2-(4-bromophenyl)ethenyl]-3-(2,4,4-trimethylpentan-2-yl)urea
SMILESCC(C)(C)CC(C)(C)NC(=O)N/C=C/c1ccc(Br)cc1
InChIInChI=1S/C17H25BrN2O/c1-16(2,3)12-17(4,5)20-15(21)19-11-10-13-6-8-14(18)9-7-13/h6-11H,12H2,1-5H3,(H2,19,20,21)/b11-10+
InChIKeyFJSSDPYECWGWMK-ZHACJKMWSA-N
MW353.30 g/mol
LogP4.93
Rot. Bonds4

About 1-[(E)-2-(4-bromophenyl)ethenyl]-3-(2,4,4-trimethylpentan-2-yl)urea

1-[(E)-2-(4-bromophenyl)ethenyl]-3-(2,4,4-trimethylpentan-2-yl)urea (PubChem CID 108908849) has the molecular formula C17H25BrN2O and a molecular weight of 353.30 g/mol. Its IUPAC name is 1-[(E)-2-(4-bromophenyl)ethenyl]-3-(2,4,4-trimethylpentan-2-yl)urea.

Molecular Properties

Compound Name1-[(E)-2-(4-bromophenyl)ethenyl]-3-(2,4,4-trimethylpentan-2-yl)urea
PubChem CID108908849
Molecular FormulaC17H25BrN2O
Molecular Weight353.30 g/mol
Exact Mass352.12
IUPAC Name1-[(E)-2-(4-bromophenyl)ethenyl]-3-(2,4,4-trimethylpentan-2-yl)urea
SMILESCC(C)(C)CC(C)(C)NC(=O)N/C=C/c1ccc(Br)cc1
InChIInChI=1S/C17H25BrN2O/c1-16(2,3)12-17(4,5)20-15(21)19-11-10-13-6-8-14(18)9-7-13/h6-11H,12H2,1-5H3,(H2,19,20,21)/b11-10+
InChIKeyFJSSDPYECWGWMK-ZHACJKMWSA-N
XLogP4.93
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(E)-2-phenylethenyl]-3-(2,4,4-trimethylpentan-2-yl)urea
CID 108903266
1-[(E)-2-(4-bromophenyl)ethenyl]-3-(2-hydroxypropyl)urea
CID 108908805
tert-butyl N-[2-[[(E)-2-(4-bromophenyl)ethenyl]carbamoylamino]ethyl]carbamate
CID 108909019
1-[(E)-2-(2-fluorophenyl)ethenyl]-3-(2,4,4-trimethylpentan-2-yl)urea
CID 108904384
1-[(E)-2-(4-bromophenyl)ethenyl]-3-propan-2-ylurea
CID 108908688
1-[(E)-3,3-dimethylbut-1-enyl]-3-(2,4,4-trimethylpentan-2-yl)urea
CID 108911441
1-[2-(4-bromophenyl)ethyl]-3-(2,4,4-trimethylpentan-2-yl)urea
CID 108902376
1-[(E)-2-(4-bromophenyl)ethenyl]-3-(3-hydroxypropyl)urea
CID 108908830
1-[(E)-2-(4-bromophenyl)ethenyl]-3-(4-methylphenyl)urea
CID 108908655
1-[(E)-2-(4-bromophenyl)ethenyl]-3-(4-ethylphenyl)urea
CID 108908815
(E)-3-(4-hydroxyphenyl)-N-(2,4,4-trimethylpentan-2-yl)prop-2-enamide
CID 84555497
1-[(E)-2-(4-bromophenyl)ethenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 108908828

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(4-bromophenyl)ethenyl]-3-(2,4,4-trimethylpentan-2-yl)urea?
The IUPAC name of 1-[(E)-2-(4-bromophenyl)ethenyl]-3-(2,4,4-trimethylpentan-2-yl)urea (CID 108908849) is 1-[(E)-2-(4-bromophenyl)ethenyl]-3-(2,4,4-trimethylpentan-2-yl)urea.
What is the SMILES notation for 1-[(E)-2-(4-bromophenyl)ethenyl]-3-(2,4,4-trimethylpentan-2-yl)urea?
The canonical SMILES for 1-[(E)-2-(4-bromophenyl)ethenyl]-3-(2,4,4-trimethylpentan-2-yl)urea is CC(C)(C)CC(C)(C)NC(=O)N/C=C/c1ccc(Br)cc1.
What is the InChIKey of 1-[(E)-2-(4-bromophenyl)ethenyl]-3-(2,4,4-trimethylpentan-2-yl)urea?
The InChIKey is FJSSDPYECWGWMK-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H25BrN2O/c1-16(2,3)12-17(4,5)20-15(21)19-11-10-13-6-8-14(18)9-7-13/h6-11H,12H2,1-5H3,(H2,19,20,21)/b11-10+.
What are the key properties of 1-[(E)-2-(4-bromophenyl)ethenyl]-3-(2,4,4-trimethylpentan-2-yl)urea?
1-[(E)-2-(4-bromophenyl)ethenyl]-3-(2,4,4-trimethylpentan-2-yl)urea has a molecular weight of 353.30 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(4-bromophenyl)ethenyl]-3-(2,4,4-trimethylpentan-2-yl)urea is sourced from PubChem (CID 108908849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).