tert-butyl N-[(3-bromo-5-phenylmethoxyphenyl)methyl]-N-ethylcarbamate

C21H26BrNO3 — CID 176508288

IUPACtert-butyl N-[(3-bromo-5-phenylmethoxyphenyl)methyl]-N-ethylcarbamate
SMILESCCN(Cc1cc(Br)cc(OCc2ccccc2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H26BrNO3/c1-5-23(20(24)26-21(2,3)4)14-17-11-18(22)13-19(12-17)25-15-16-9-7-6-8-10-16/h6-13H,5,14-15H2,1-4H3
InChIKeyNXNWQLYVBRJPBE-UHFFFAOYSA-N
MW420.35 g/mol
LogP5.79
Rot. Bonds6

About tert-butyl N-[(3-bromo-5-phenylmethoxyphenyl)methyl]-N-ethylcarbamate

tert-butyl N-[(3-bromo-5-phenylmethoxyphenyl)methyl]-N-ethylcarbamate (PubChem CID 176508288) has the molecular formula C21H26BrNO3 and a molecular weight of 420.35 g/mol. Its IUPAC name is tert-butyl N-[(3-bromo-5-phenylmethoxyphenyl)methyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-bromo-5-phenylmethoxyphenyl)methyl]-N-ethylcarbamate
PubChem CID176508288
Molecular FormulaC21H26BrNO3
Molecular Weight420.35 g/mol
Exact Mass419.11
IUPAC Nametert-butyl N-[(3-bromo-5-phenylmethoxyphenyl)methyl]-N-ethylcarbamate
SMILESCCN(Cc1cc(Br)cc(OCc2ccccc2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H26BrNO3/c1-5-23(20(24)26-21(2,3)4)14-17-11-18(22)13-19(12-17)25-15-16-9-7-6-8-10-16/h6-13H,5,14-15H2,1-4H3
InChIKeyNXNWQLYVBRJPBE-UHFFFAOYSA-N
XLogP5.79
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.35
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-[(3-phenylmethoxyphenyl)methyl]carbamate
CID 177239913
tert-butyl N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[(3-phenylmethoxyphenyl)methyl]carbamate
CID 168818010
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
benzyl N-benzyl-N-ethylcarbamate
CID 70968693
2-bromo-1-(3-bromo-5-phenylmethoxyphenyl)ethanone
CID 139225242
tert-butyl N-[(3,4-dihydroxyphenyl)methyl]-N-ethylcarbamate
CID 142731266
N,N-diethyl-4-phenylmethoxybenzamide
CID 4958372
2-[3-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]acetic acid
CID 155669783
3-bromo-5-[(3-methoxyphenyl)methoxy]benzoic acid
CID 102823525
2-bromo-N,N-diethyl-5-phenylmethoxybenzamide
CID 156880220
3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]-5-phenylmethoxybenzoic acid
CID 90194466
2-bromo-1-(4-phenylmethoxyphenyl)ethanone;tert-butyl N-butyl-N-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]carbamate
CID 159063353

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-bromo-5-phenylmethoxyphenyl)methyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[(3-bromo-5-phenylmethoxyphenyl)methyl]-N-ethylcarbamate (CID 176508288) is tert-butyl N-[(3-bromo-5-phenylmethoxyphenyl)methyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[(3-bromo-5-phenylmethoxyphenyl)methyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[(3-bromo-5-phenylmethoxyphenyl)methyl]-N-ethylcarbamate is CCN(Cc1cc(Br)cc(OCc2ccccc2)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3-bromo-5-phenylmethoxyphenyl)methyl]-N-ethylcarbamate?
The InChIKey is NXNWQLYVBRJPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNO3/c1-5-23(20(24)26-21(2,3)4)14-17-11-18(22)13-19(12-17)25-15-16-9-7-6-8-10-16/h6-13H,5,14-15H2,1-4H3.
What are the key properties of tert-butyl N-[(3-bromo-5-phenylmethoxyphenyl)methyl]-N-ethylcarbamate?
tert-butyl N-[(3-bromo-5-phenylmethoxyphenyl)methyl]-N-ethylcarbamate has a molecular weight of 420.35 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-bromo-5-phenylmethoxyphenyl)methyl]-N-ethylcarbamate is sourced from PubChem (CID 176508288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).