[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] N-methylcarbamate

C21H27NO4 — CID 122649555

IUPAC[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] N-methylcarbamate
SMILESCCOc1cccc(OC(=O)NC)c1COc1cc(C)c(CC)cc1C
InChIInChI=1S/C21H27NO4/c1-6-16-11-15(4)20(12-14(16)3)25-13-17-18(24-7-2)9-8-10-19(17)26-21(23)22-5/h8-12H,6-7,13H2,1-5H3,(H,22,23)
InChIKeyAFZOBROZTIVPRS-UHFFFAOYSA-N
MW357.45 g/mol
LogP4.56
Rot. Bonds7

About [3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] N-methylcarbamate

[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] N-methylcarbamate (PubChem CID 122649555) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is [3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] N-methylcarbamate.

Molecular Properties

Compound Name[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] N-methylcarbamate
PubChem CID122649555
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] N-methylcarbamate
SMILESCCOc1cccc(OC(=O)NC)c1COc1cc(C)c(CC)cc1C
InChIInChI=1S/C21H27NO4/c1-6-16-11-15(4)20(12-14(16)3)25-13-17-18(24-7-2)9-8-10-19(17)26-21(23)22-5/h8-12H,6-7,13H2,1-5H3,(H,22,23)
InChIKeyAFZOBROZTIVPRS-UHFFFAOYSA-N
XLogP4.56
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] N-methylcarbamate
CID 122626883
S-[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] N-methylcarbamothioate
CID 122649578
[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamate
CID 122646293
S-methyl N-[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]carbamothioate
CID 126588861
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] N-methylcarbamate
CID 122649822
O-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] N-methylcarbamothioate
CID 122649558
2-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-methoxyphenyl]-N-methylacetamide
CID 126589388
[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate
CID 122649429
[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenoxy]-methoxymethanethione
CID 122646281
[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate
CID 122645628
[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] methylsulfanylformate
CID 122649133
1-ethoxy-4-ethyl-2,5-dimethylbenzene
CID 84761080

Frequently Asked Questions

What is the IUPAC name of [3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] N-methylcarbamate?
The IUPAC name of [3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] N-methylcarbamate (CID 122649555) is [3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] N-methylcarbamate.
What is the SMILES notation for [3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] N-methylcarbamate?
The canonical SMILES for [3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] N-methylcarbamate is CCOc1cccc(OC(=O)NC)c1COc1cc(C)c(CC)cc1C.
What is the InChIKey of [3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] N-methylcarbamate?
The InChIKey is AFZOBROZTIVPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-6-16-11-15(4)20(12-14(16)3)25-13-17-18(24-7-2)9-8-10-19(17)26-21(23)22-5/h8-12H,6-7,13H2,1-5H3,(H,22,23).
What are the key properties of [3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] N-methylcarbamate?
[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] N-methylcarbamate has a molecular weight of 357.45 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] N-methylcarbamate is sourced from PubChem (CID 122649555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).