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

C19H29BrN2O3 — CID 170453752

IUPACtert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(Cc1ccc(Br)cc1N1CCOCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H29BrN2O3/c1-14(2)22(18(23)25-19(3,4)5)13-15-6-7-16(20)12-17(15)21-8-10-24-11-9-21/h6-7,12,14H,8-11,13H2,1-5H3
InChIKeyGLTSJJDFVUWBOD-UHFFFAOYSA-N
MW413.36 g/mol
LogP4.43
Rot. Bonds4

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

tert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-propan-2-ylcarbamate (PubChem CID 170453752) has the molecular formula C19H29BrN2O3 and a molecular weight of 413.36 g/mol. Its IUPAC name is tert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-propan-2-ylcarbamate
PubChem CID170453752
Molecular FormulaC19H29BrN2O3
Molecular Weight413.36 g/mol
Exact Mass412.14
IUPAC Nametert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(Cc1ccc(Br)cc1N1CCOCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H29BrN2O3/c1-14(2)22(18(23)25-19(3,4)5)13-15-6-7-16(20)12-17(15)21-8-10-24-11-9-21/h6-7,12,14H,8-11,13H2,1-5H3
InChIKeyGLTSJJDFVUWBOD-UHFFFAOYSA-N
XLogP4.43
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 54.43
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-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-propan-2-ylcarbamate (CID 170453752) is tert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-propan-2-ylcarbamate is CC(C)N(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-propan-2-ylcarbamate?
The InChIKey is GLTSJJDFVUWBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrN2O3/c1-14(2)22(18(23)25-19(3,4)5)13-15-6-7-16(20)12-17(15)21-8-10-24-11-9-21/h6-7,12,14H,8-11,13H2,1-5H3.
What are the key properties of tert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-propan-2-ylcarbamate?
tert-butyl N-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-N-propan-2-ylcarbamate has a molecular weight of 413.36 g/mol, XLogP of 4.43, 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-propan-2-ylcarbamate is sourced from PubChem (CID 170453752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).