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

C17H25BrN2O3 — CID 170453750

IUPACtert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-methylcarbamate
SMILESCN(Cc1ccc(Br)cc1N1CCOCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H25BrN2O3/c1-17(2,3)23-16(21)19(4)12-13-5-6-14(18)11-15(13)20-7-9-22-10-8-20/h5-6,11H,7-10,12H2,1-4H3
InChIKeyLVGCGPRSNTZJRE-UHFFFAOYSA-N
MW385.30 g/mol
LogP3.65
Rot. Bonds3

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

tert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-methylcarbamate (PubChem CID 170453750) has the molecular formula C17H25BrN2O3 and a molecular weight of 385.30 g/mol. Its IUPAC name is tert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-methylcarbamate
PubChem CID170453750
Molecular FormulaC17H25BrN2O3
Molecular Weight385.30 g/mol
Exact Mass384.10
IUPAC Nametert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-methylcarbamate
SMILESCN(Cc1ccc(Br)cc1N1CCOCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H25BrN2O3/c1-17(2,3)23-16(21)19(4)12-13-5-6-14(18)11-15(13)20-7-9-22-10-8-20/h5-6,11H,7-10,12H2,1-4H3
InChIKeyLVGCGPRSNTZJRE-UHFFFAOYSA-N
XLogP3.65
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.30
LogP ≤ 53.65
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-methylcarbamate?
The IUPAC name of tert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-methylcarbamate (CID 170453750) is tert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-methylcarbamate is CN(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-methylcarbamate?
The InChIKey is LVGCGPRSNTZJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O3/c1-17(2,3)23-16(21)19(4)12-13-5-6-14(18)11-15(13)20-7-9-22-10-8-20/h5-6,11H,7-10,12H2,1-4H3.
What are the key properties of tert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-methylcarbamate?
tert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-methylcarbamate has a molecular weight of 385.30 g/mol, XLogP of 3.65, 3 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-methylcarbamate is sourced from PubChem (CID 170453750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).