tert-butyl N-[1-(4-bromophenyl)but-3-enyl]-N-prop-2-enylcarbamate

C18H24BrNO2 — CID 59300355

IUPACtert-butyl N-[1-(4-bromophenyl)but-3-enyl]-N-prop-2-enylcarbamate
SMILESC=CCC(c1ccc(Br)cc1)N(CC=C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H24BrNO2/c1-6-8-16(14-9-11-15(19)12-10-14)20(13-7-2)17(21)22-18(3,4)5/h6-7,9-12,16H,1-2,8,13H2,3-5H3
InChIKeyRHFGRABMXVGJHJ-UHFFFAOYSA-N
MW366.30 g/mol
LogP5.49
Rot. Bonds6

About tert-butyl N-[1-(4-bromophenyl)but-3-enyl]-N-prop-2-enylcarbamate

tert-butyl N-[1-(4-bromophenyl)but-3-enyl]-N-prop-2-enylcarbamate (PubChem CID 59300355) has the molecular formula C18H24BrNO2 and a molecular weight of 366.30 g/mol. Its IUPAC name is tert-butyl N-[1-(4-bromophenyl)but-3-enyl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-bromophenyl)but-3-enyl]-N-prop-2-enylcarbamate
PubChem CID59300355
Molecular FormulaC18H24BrNO2
Molecular Weight366.30 g/mol
Exact Mass365.10
IUPAC Nametert-butyl N-[1-(4-bromophenyl)but-3-enyl]-N-prop-2-enylcarbamate
SMILESC=CCC(c1ccc(Br)cc1)N(CC=C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H24BrNO2/c1-6-8-16(14-9-11-15(19)12-10-14)20(13-7-2)17(21)22-18(3,4)5/h6-7,9-12,16H,1-2,8,13H2,3-5H3
InChIKeyRHFGRABMXVGJHJ-UHFFFAOYSA-N
XLogP5.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.30
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-(4-bromophenyl)but-3-enyl]-N-prop-2-enylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-bromophenyl)but-3-enyl]-N-prop-2-enylcarbamate?
The IUPAC name of tert-butyl N-[1-(4-bromophenyl)but-3-enyl]-N-prop-2-enylcarbamate (CID 59300355) is tert-butyl N-[1-(4-bromophenyl)but-3-enyl]-N-prop-2-enylcarbamate.
What is the SMILES notation for tert-butyl N-[1-(4-bromophenyl)but-3-enyl]-N-prop-2-enylcarbamate?
The canonical SMILES for tert-butyl N-[1-(4-bromophenyl)but-3-enyl]-N-prop-2-enylcarbamate is C=CCC(c1ccc(Br)cc1)N(CC=C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(4-bromophenyl)but-3-enyl]-N-prop-2-enylcarbamate?
The InChIKey is RHFGRABMXVGJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNO2/c1-6-8-16(14-9-11-15(19)12-10-14)20(13-7-2)17(21)22-18(3,4)5/h6-7,9-12,16H,1-2,8,13H2,3-5H3.
What are the key properties of tert-butyl N-[1-(4-bromophenyl)but-3-enyl]-N-prop-2-enylcarbamate?
tert-butyl N-[1-(4-bromophenyl)but-3-enyl]-N-prop-2-enylcarbamate has a molecular weight of 366.30 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-bromophenyl)but-3-enyl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 59300355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).