tert-butyl N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N-cyclohex-2-en-1-ylcarbamate

C20H28BrNO4 — CID 53349204

IUPACtert-butyl N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N-cyclohex-2-en-1-ylcarbamate
SMILESCOc1cc(Br)c(CN(C(=O)OC(C)(C)C)C2C=CCCC2)cc1OC
InChIInChI=1S/C20H28BrNO4/c1-20(2,3)26-19(23)22(15-9-7-6-8-10-15)13-14-11-17(24-4)18(25-5)12-16(14)21/h7,9,11-12,15H,6,8,10,13H2,1-5H3
InChIKeyAFYMIKUKWYHPMO-UHFFFAOYSA-N
MW426.35 g/mol
LogP5.31
Rot. Bonds5

About tert-butyl N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N-cyclohex-2-en-1-ylcarbamate

tert-butyl N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N-cyclohex-2-en-1-ylcarbamate (PubChem CID 53349204) has the molecular formula C20H28BrNO4 and a molecular weight of 426.35 g/mol. Its IUPAC name is tert-butyl N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N-cyclohex-2-en-1-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N-cyclohex-2-en-1-ylcarbamate
PubChem CID53349204
Molecular FormulaC20H28BrNO4
Molecular Weight426.35 g/mol
Exact Mass425.12
IUPAC Nametert-butyl N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N-cyclohex-2-en-1-ylcarbamate
SMILESCOc1cc(Br)c(CN(C(=O)OC(C)(C)C)C2C=CCCC2)cc1OC
InChIInChI=1S/C20H28BrNO4/c1-20(2,3)26-19(23)22(15-9-7-6-8-10-15)13-14-11-17(24-4)18(25-5)12-16(14)21/h7,9,11-12,15H,6,8,10,13H2,1-5H3
InChIKeyAFYMIKUKWYHPMO-UHFFFAOYSA-N
XLogP5.31
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.35
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N-cyclohex-2-en-1-ylcarbamate?
The IUPAC name of tert-butyl N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N-cyclohex-2-en-1-ylcarbamate (CID 53349204) is tert-butyl N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N-cyclohex-2-en-1-ylcarbamate.
What is the SMILES notation for tert-butyl N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N-cyclohex-2-en-1-ylcarbamate?
The canonical SMILES for tert-butyl N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N-cyclohex-2-en-1-ylcarbamate is COc1cc(Br)c(CN(C(=O)OC(C)(C)C)C2C=CCCC2)cc1OC.
What is the InChIKey of tert-butyl N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N-cyclohex-2-en-1-ylcarbamate?
The InChIKey is AFYMIKUKWYHPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrNO4/c1-20(2,3)26-19(23)22(15-9-7-6-8-10-15)13-14-11-17(24-4)18(25-5)12-16(14)21/h7,9,11-12,15H,6,8,10,13H2,1-5H3.
What are the key properties of tert-butyl N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N-cyclohex-2-en-1-ylcarbamate?
tert-butyl N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N-cyclohex-2-en-1-ylcarbamate has a molecular weight of 426.35 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N-cyclohex-2-en-1-ylcarbamate is sourced from PubChem (CID 53349204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).