1-[2-(3-bromophenyl)ethyl]-3-[(E)-3,3-dimethylbut-1-enyl]urea

C15H21BrN2O — CID 108911589

IUPAC1-[2-(3-bromophenyl)ethyl]-3-[(E)-3,3-dimethylbut-1-enyl]urea
SMILESCC(C)(C)/C=C/NC(=O)NCCc1cccc(Br)c1
InChIInChI=1S/C15H21BrN2O/c1-15(2,3)8-10-18-14(19)17-9-7-12-5-4-6-13(16)11-12/h4-6,8,10-11H,7,9H2,1-3H3,(H2,17,18,19)/b10-8+
InChIKeyZEBVAYZPCFPUPV-CSKARUKUSA-N
MW325.25 g/mol
LogP3.85
Rot. Bonds4

About 1-[2-(3-bromophenyl)ethyl]-3-[(E)-3,3-dimethylbut-1-enyl]urea

1-[2-(3-bromophenyl)ethyl]-3-[(E)-3,3-dimethylbut-1-enyl]urea (PubChem CID 108911589) has the molecular formula C15H21BrN2O and a molecular weight of 325.25 g/mol. Its IUPAC name is 1-[2-(3-bromophenyl)ethyl]-3-[(E)-3,3-dimethylbut-1-enyl]urea.

Molecular Properties

Compound Name1-[2-(3-bromophenyl)ethyl]-3-[(E)-3,3-dimethylbut-1-enyl]urea
PubChem CID108911589
Molecular FormulaC15H21BrN2O
Molecular Weight325.25 g/mol
Exact Mass324.08
IUPAC Name1-[2-(3-bromophenyl)ethyl]-3-[(E)-3,3-dimethylbut-1-enyl]urea
SMILESCC(C)(C)/C=C/NC(=O)NCCc1cccc(Br)c1
InChIInChI=1S/C15H21BrN2O/c1-15(2,3)8-10-18-14(19)17-9-7-12-5-4-6-13(16)11-12/h4-6,8,10-11H,7,9H2,1-3H3,(H2,17,18,19)/b10-8+
InChIKeyZEBVAYZPCFPUPV-CSKARUKUSA-N
XLogP3.85
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-benzyl-3-[2-(3-bromophenyl)ethyl]urea
CID 108871346
1-[2-(3-bromophenyl)ethyl]-3-pentan-3-ylurea
CID 108888425
1-[2-(3-bromophenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 108901593
1-[2-(3-bromophenyl)ethyl]-3-(oxan-4-ylidenemethyl)urea
CID 108913399
3-amino-N-[2-(3-bromophenyl)ethyl]propanamide
CID 94697083
3-[2-(3-bromophenyl)ethylcarbamoylamino]benzoic acid
CID 108901553
1-[2-(3-bromophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891452
1-[(3-bromophenyl)methyl]-3-(2-phenylethyl)urea
CID 60601402
1-[(3-chlorophenyl)methyl]-3-[(E)-3,3-dimethylbut-1-enyl]urea
CID 108911577
1-[2-(3-bromophenyl)ethyl]-3-pyrimidin-2-ylurea
CID 108901668
1-[(E)-3,3-dimethylbut-1-enyl]-3-[2-(2-fluorophenyl)ethyl]urea
CID 108911582
1-[2-(3-bromophenyl)ethyl]-3-(pyridin-4-ylmethyl)urea
CID 108901652

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenyl)ethyl]-3-[(E)-3,3-dimethylbut-1-enyl]urea?
The IUPAC name of 1-[2-(3-bromophenyl)ethyl]-3-[(E)-3,3-dimethylbut-1-enyl]urea (CID 108911589) is 1-[2-(3-bromophenyl)ethyl]-3-[(E)-3,3-dimethylbut-1-enyl]urea.
What is the SMILES notation for 1-[2-(3-bromophenyl)ethyl]-3-[(E)-3,3-dimethylbut-1-enyl]urea?
The canonical SMILES for 1-[2-(3-bromophenyl)ethyl]-3-[(E)-3,3-dimethylbut-1-enyl]urea is CC(C)(C)/C=C/NC(=O)NCCc1cccc(Br)c1.
What is the InChIKey of 1-[2-(3-bromophenyl)ethyl]-3-[(E)-3,3-dimethylbut-1-enyl]urea?
The InChIKey is ZEBVAYZPCFPUPV-CSKARUKUSA-N. The full InChI is InChI=1S/C15H21BrN2O/c1-15(2,3)8-10-18-14(19)17-9-7-12-5-4-6-13(16)11-12/h4-6,8,10-11H,7,9H2,1-3H3,(H2,17,18,19)/b10-8+.
What are the key properties of 1-[2-(3-bromophenyl)ethyl]-3-[(E)-3,3-dimethylbut-1-enyl]urea?
1-[2-(3-bromophenyl)ethyl]-3-[(E)-3,3-dimethylbut-1-enyl]urea has a molecular weight of 325.25 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenyl)ethyl]-3-[(E)-3,3-dimethylbut-1-enyl]urea is sourced from PubChem (CID 108911589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).