benzyl N-[2-(2-tert-butyl-3,4-dichloro-6-methoxyphenyl)ethyl]carbamate

C21H25Cl2NO3 — CID 88540529

IUPACbenzyl N-[2-(2-tert-butyl-3,4-dichloro-6-methoxyphenyl)ethyl]carbamate
SMILESCOc1cc(Cl)c(Cl)c(C(C)(C)C)c1CCNC(=O)OCc1ccccc1
InChIInChI=1S/C21H25Cl2NO3/c1-21(2,3)18-15(17(26-4)12-16(22)19(18)23)10-11-24-20(25)27-13-14-8-6-5-7-9-14/h5-9,12H,10-11,13H2,1-4H3,(H,24,25)
InChIKeyYBGVTRINMWUYQI-UHFFFAOYSA-N
MW410.34 g/mol
LogP5.77
Rot. Bonds6

About benzyl N-[2-(2-tert-butyl-3,4-dichloro-6-methoxyphenyl)ethyl]carbamate

benzyl N-[2-(2-tert-butyl-3,4-dichloro-6-methoxyphenyl)ethyl]carbamate (PubChem CID 88540529) has the molecular formula C21H25Cl2NO3 and a molecular weight of 410.34 g/mol. Its IUPAC name is benzyl N-[2-(2-tert-butyl-3,4-dichloro-6-methoxyphenyl)ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-(2-tert-butyl-3,4-dichloro-6-methoxyphenyl)ethyl]carbamate
PubChem CID88540529
Molecular FormulaC21H25Cl2NO3
Molecular Weight410.34 g/mol
Exact Mass409.12
IUPAC Namebenzyl N-[2-(2-tert-butyl-3,4-dichloro-6-methoxyphenyl)ethyl]carbamate
SMILESCOc1cc(Cl)c(Cl)c(C(C)(C)C)c1CCNC(=O)OCc1ccccc1
InChIInChI=1S/C21H25Cl2NO3/c1-21(2,3)18-15(17(26-4)12-16(22)19(18)23)10-11-24-20(25)27-13-14-8-6-5-7-9-14/h5-9,12H,10-11,13H2,1-4H3,(H,24,25)
InChIKeyYBGVTRINMWUYQI-UHFFFAOYSA-N
XLogP5.77
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.34
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]carbamate
CID 14018351
benzyl N-[2-(2-iodo-4,5-dimethoxyphenyl)ethyl]carbamate
CID 56697981
(4-methoxyphenyl)methyl N-(2-phenylethyl)carbamate
CID 59492005
benzyl N-[2-(2-formyl-3,4-dimethoxyphenyl)ethyl]carbamate
CID 10315399
methyl 3-[2-(phenylmethoxycarbonylamino)ethyl]benzoate
CID 175662966
benzyl N-[2-(4-ethylphenyl)ethyl]carbamate
CID 90974027
4-methoxy-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170463123
benzyl N-(3-amino-2,2-dimethylpropyl)carbamate
CID 5001228
benzyl N-[2-(4-hydroxyphenyl)ethyl]carbamate
CID 14103856
benzyl N-[4-(3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate
CID 170462388
benzyl N-(2,2-dimethylpropyl)carbamate
CID 10846637
benzyl N-[2-(methylamino)ethyl]carbamate
CID 10822258

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(2-tert-butyl-3,4-dichloro-6-methoxyphenyl)ethyl]carbamate?
The IUPAC name of benzyl N-[2-(2-tert-butyl-3,4-dichloro-6-methoxyphenyl)ethyl]carbamate (CID 88540529) is benzyl N-[2-(2-tert-butyl-3,4-dichloro-6-methoxyphenyl)ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-(2-tert-butyl-3,4-dichloro-6-methoxyphenyl)ethyl]carbamate?
The canonical SMILES for benzyl N-[2-(2-tert-butyl-3,4-dichloro-6-methoxyphenyl)ethyl]carbamate is COc1cc(Cl)c(Cl)c(C(C)(C)C)c1CCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-(2-tert-butyl-3,4-dichloro-6-methoxyphenyl)ethyl]carbamate?
The InChIKey is YBGVTRINMWUYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2NO3/c1-21(2,3)18-15(17(26-4)12-16(22)19(18)23)10-11-24-20(25)27-13-14-8-6-5-7-9-14/h5-9,12H,10-11,13H2,1-4H3,(H,24,25).
What are the key properties of benzyl N-[2-(2-tert-butyl-3,4-dichloro-6-methoxyphenyl)ethyl]carbamate?
benzyl N-[2-(2-tert-butyl-3,4-dichloro-6-methoxyphenyl)ethyl]carbamate has a molecular weight of 410.34 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(2-tert-butyl-3,4-dichloro-6-methoxyphenyl)ethyl]carbamate is sourced from PubChem (CID 88540529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).