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

C20H28BrNO6 — CID 168944737

IUPAC[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyloxymethyl]cyclohexyl] acetate
SMILESCOc1cc(CCNC(=O)OCC2(OC(C)=O)CCCCC2)c(OC)cc1Br
InChIInChI=1S/C20H28BrNO6/c1-14(23)28-20(8-5-4-6-9-20)13-27-19(24)22-10-7-15-11-18(26-3)16(21)12-17(15)25-2/h11-12H,4-10,13H2,1-3H3,(H,22,24)
InChIKeyDNKGXONXUZYYMB-UHFFFAOYSA-N
MW458.35 g/mol
LogP4.00
Rot. Bonds8

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

[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyloxymethyl]cyclohexyl] acetate (PubChem CID 168944737) has the molecular formula C20H28BrNO6 and a molecular weight of 458.35 g/mol. Its IUPAC name is [1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyloxymethyl]cyclohexyl] acetate.

Molecular Properties

Compound Name[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyloxymethyl]cyclohexyl] acetate
PubChem CID168944737
Molecular FormulaC20H28BrNO6
Molecular Weight458.35 g/mol
Exact Mass457.11
IUPAC Name[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyloxymethyl]cyclohexyl] acetate
SMILESCOc1cc(CCNC(=O)OCC2(OC(C)=O)CCCCC2)c(OC)cc1Br
InChIInChI=1S/C20H28BrNO6/c1-14(23)28-20(8-5-4-6-9-20)13-27-19(24)22-10-7-15-11-18(26-3)16(21)12-17(15)25-2/h11-12H,4-10,13H2,1-3H3,(H,22,24)
InChIKeyDNKGXONXUZYYMB-UHFFFAOYSA-N
XLogP4.00
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.35
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyloxymethyl]cyclohexyl]methyl 2,2-dimethylpropanoate
CID 168944732
ethylcarbamoyloxymethyl N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]carbamate
CID 168944840
2-(6-oxa-1-azaspiro[3.3]heptan-1-yl)ethyl N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]carbamate
CID 168944996
N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide
CID 14566888
3-acetamido-N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-3-methylbutanamide
CID 168944808
propyl N-[2-(4-bromo-2-hydroxy-5-methoxyphenyl)ethyl]carbamate
CID 168944771
(2S)-2,6-diamino-N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]hexanamide
CID 168944871
N-[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]ethyl]acetamide
CID 168945007
1-[(1,1-dioxothietan-3-yl)carbamoyloxy]ethyl N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]carbamate
CID 168944990
2-morpholin-4-ylethyl N-[2-(4-bromo-5-hydroxy-2-methoxyphenyl)ethyl]carbamate
CID 168944731
1-amino-N-[2-(2,5-dimethoxyphenyl)ethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119279781
N-[3-(4-bromo-2,5-dimethoxyphenyl)propyl]-2,2,2-trifluoroacetamide
CID 14566891

Frequently Asked Questions

What is the IUPAC name of [1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyloxymethyl]cyclohexyl] acetate?
The IUPAC name of [1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyloxymethyl]cyclohexyl] acetate (CID 168944737) is [1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyloxymethyl]cyclohexyl] acetate.
What is the SMILES notation for [1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyloxymethyl]cyclohexyl] acetate?
The canonical SMILES for [1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyloxymethyl]cyclohexyl] acetate is COc1cc(CCNC(=O)OCC2(OC(C)=O)CCCCC2)c(OC)cc1Br.
What is the InChIKey of [1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyloxymethyl]cyclohexyl] acetate?
The InChIKey is DNKGXONXUZYYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrNO6/c1-14(23)28-20(8-5-4-6-9-20)13-27-19(24)22-10-7-15-11-18(26-3)16(21)12-17(15)25-2/h11-12H,4-10,13H2,1-3H3,(H,22,24).
What are the key properties of [1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyloxymethyl]cyclohexyl] acetate?
[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylcarbamoyloxymethyl]cyclohexyl] acetate has a molecular weight of 458.35 g/mol, XLogP of 4.00, 8 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] acetate is sourced from PubChem (CID 168944737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).