tert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-ethylcarbamate

C18H27BrN2O3 — CID 170453751

IUPACtert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-ethylcarbamate
SMILESCCN(Cc1ccc(Br)cc1N1CCOCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27BrN2O3/c1-5-20(17(22)24-18(2,3)4)13-14-6-7-15(19)12-16(14)21-8-10-23-11-9-21/h6-7,12H,5,8-11,13H2,1-4H3
InChIKeyKFILCDBXZTXSLK-UHFFFAOYSA-N
MW399.33 g/mol
LogP4.04
Rot. Bonds4

About tert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-ethylcarbamate

tert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-ethylcarbamate (PubChem CID 170453751) has the molecular formula C18H27BrN2O3 and a molecular weight of 399.33 g/mol. Its IUPAC name is tert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-ethylcarbamate
PubChem CID170453751
Molecular FormulaC18H27BrN2O3
Molecular Weight399.33 g/mol
Exact Mass398.12
IUPAC Nametert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-ethylcarbamate
SMILESCCN(Cc1ccc(Br)cc1N1CCOCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27BrN2O3/c1-5-20(17(22)24-18(2,3)4)13-14-6-7-15(19)12-16(14)21-8-10-23-11-9-21/h6-7,12H,5,8-11,13H2,1-4H3
InChIKeyKFILCDBXZTXSLK-UHFFFAOYSA-N
XLogP4.04
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-ethylcarbamate (CID 170453751) is tert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-ethylcarbamate is CCN(Cc1ccc(Br)cc1N1CCOCC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-ethylcarbamate?
The InChIKey is KFILCDBXZTXSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2O3/c1-5-20(17(22)24-18(2,3)4)13-14-6-7-15(19)12-16(14)21-8-10-23-11-9-21/h6-7,12H,5,8-11,13H2,1-4H3.
What are the key properties of tert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-ethylcarbamate?
tert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-ethylcarbamate has a molecular weight of 399.33 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-ethylcarbamate is sourced from PubChem (CID 170453751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).