[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyloxymethyl]cyclohexyl]methyl 2,2-dimethylpropanoate

C24H36BrNO6 — CID 168944732

IUPAC[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyloxymethyl]cyclohexyl]methyl 2,2-dimethylpropanoate
SMILESCOc1cc(CCNC(=O)OCC2(COC(=O)C(C)(C)C)CCCCC2)c(OC)cc1Br
InChIInChI=1S/C24H36BrNO6/c1-23(2,3)21(27)31-15-24(10-7-6-8-11-24)16-32-22(28)26-12-9-17-13-20(30-5)18(25)14-19(17)29-4/h13-14H,6-12,15-16H2,1-5H3,(H,26,28)
InChIKeyCONIGEBRPTUUNI-UHFFFAOYSA-N
MW514.46 g/mol
LogP5.27
Rot. Bonds9

About [1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyloxymethyl]cyclohexyl]methyl 2,2-dimethylpropanoate

[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyloxymethyl]cyclohexyl]methyl 2,2-dimethylpropanoate (PubChem CID 168944732) has the molecular formula C24H36BrNO6 and a molecular weight of 514.46 g/mol. Its IUPAC name is [1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyloxymethyl]cyclohexyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyloxymethyl]cyclohexyl]methyl 2,2-dimethylpropanoate
PubChem CID168944732
Molecular FormulaC24H36BrNO6
Molecular Weight514.46 g/mol
Exact Mass513.17
IUPAC Name[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyloxymethyl]cyclohexyl]methyl 2,2-dimethylpropanoate
SMILESCOc1cc(CCNC(=O)OCC2(COC(=O)C(C)(C)C)CCCCC2)c(OC)cc1Br
InChIInChI=1S/C24H36BrNO6/c1-23(2,3)21(27)31-15-24(10-7-6-8-11-24)16-32-22(28)26-12-9-17-13-20(30-5)18(25)14-19(17)29-4/h13-14H,6-12,15-16H2,1-5H3,(H,26,28)
InChIKeyCONIGEBRPTUUNI-UHFFFAOYSA-N
XLogP5.27
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.46
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyloxymethyl]cyclohexyl] acetate
CID 168944737
ethylcarbamoyloxymethyl N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]carbamate
CID 168944840
N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide
CID 14566888
2-(6-oxa-1-azaspiro[3.3]heptan-1-yl)ethyl N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]carbamate
CID 168944996
3-acetamido-N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-3-methylbutanamide
CID 168944808
[4-bromo-2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 2,2-dimethylpropanoate
CID 56640944
propyl N-[2-(4-bromo-2-hydroxy-5-methoxyphenyl)ethyl]carbamate
CID 168944771
N-[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]ethyl]-2,2-dimethylpropanamide
CID 168944959
(2S)-2,6-diamino-N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]hexanamide
CID 168944871
tert-butyl 2-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyl]benzoate
CID 168944888
N-[3-(4-bromo-2,5-dimethoxyphenyl)propyl]-2,2,2-trifluoroacetamide
CID 14566891
1-[(1,1-dioxothietan-3-yl)carbamoyloxy]ethyl N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]carbamate
CID 168944990

Frequently Asked Questions

What is the IUPAC name of [1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyloxymethyl]cyclohexyl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyloxymethyl]cyclohexyl]methyl 2,2-dimethylpropanoate (CID 168944732) is [1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyloxymethyl]cyclohexyl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyloxymethyl]cyclohexyl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyloxymethyl]cyclohexyl]methyl 2,2-dimethylpropanoate is COc1cc(CCNC(=O)OCC2(COC(=O)C(C)(C)C)CCCCC2)c(OC)cc1Br.
What is the InChIKey of [1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyloxymethyl]cyclohexyl]methyl 2,2-dimethylpropanoate?
The InChIKey is CONIGEBRPTUUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36BrNO6/c1-23(2,3)21(27)31-15-24(10-7-6-8-11-24)16-32-22(28)26-12-9-17-13-20(30-5)18(25)14-19(17)29-4/h13-14H,6-12,15-16H2,1-5H3,(H,26,28).
What are the key properties of [1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyloxymethyl]cyclohexyl]methyl 2,2-dimethylpropanoate?
[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyloxymethyl]cyclohexyl]methyl 2,2-dimethylpropanoate has a molecular weight of 514.46 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyloxymethyl]cyclohexyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 168944732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).