methyl N-[2-[[4-(3-bromophenyl)oxan-4-yl]amino]-2-oxoethyl]-N-methylcarbamate

C16H21BrN2O4 — CID 71886185

IUPACmethyl N-[2-[[4-(3-bromophenyl)oxan-4-yl]amino]-2-oxoethyl]-N-methylcarbamate
SMILESCOC(=O)N(C)CC(=O)NC1(c2cccc(Br)c2)CCOCC1
InChIInChI=1S/C16H21BrN2O4/c1-19(15(21)22-2)11-14(20)18-16(6-8-23-9-7-16)12-4-3-5-13(17)10-12/h3-5,10H,6-9,11H2,1-2H3,(H,18,20)
InChIKeyGULPIIONQZEMRI-UHFFFAOYSA-N
MW385.26 g/mol
LogP2.27
Rot. Bonds4

About methyl N-[2-[[4-(3-bromophenyl)oxan-4-yl]amino]-2-oxoethyl]-N-methylcarbamate

methyl N-[2-[[4-(3-bromophenyl)oxan-4-yl]amino]-2-oxoethyl]-N-methylcarbamate (PubChem CID 71886185) has the molecular formula C16H21BrN2O4 and a molecular weight of 385.26 g/mol. Its IUPAC name is methyl N-[2-[[4-(3-bromophenyl)oxan-4-yl]amino]-2-oxoethyl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[2-[[4-(3-bromophenyl)oxan-4-yl]amino]-2-oxoethyl]-N-methylcarbamate
PubChem CID71886185
Molecular FormulaC16H21BrN2O4
Molecular Weight385.26 g/mol
Exact Mass384.07
IUPAC Namemethyl N-[2-[[4-(3-bromophenyl)oxan-4-yl]amino]-2-oxoethyl]-N-methylcarbamate
SMILESCOC(=O)N(C)CC(=O)NC1(c2cccc(Br)c2)CCOCC1
InChIInChI=1S/C16H21BrN2O4/c1-19(15(21)22-2)11-14(20)18-16(6-8-23-9-7-16)12-4-3-5-13(17)10-12/h3-5,10H,6-9,11H2,1-2H3,(H,18,20)
InChIKeyGULPIIONQZEMRI-UHFFFAOYSA-N
XLogP2.27
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.26
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[4-(3-bromophenyl)oxan-4-yl]amino]-2-oxoethyl]-N-methylcarbamate?
The IUPAC name of methyl N-[2-[[4-(3-bromophenyl)oxan-4-yl]amino]-2-oxoethyl]-N-methylcarbamate (CID 71886185) is methyl N-[2-[[4-(3-bromophenyl)oxan-4-yl]amino]-2-oxoethyl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[2-[[4-(3-bromophenyl)oxan-4-yl]amino]-2-oxoethyl]-N-methylcarbamate?
The canonical SMILES for methyl N-[2-[[4-(3-bromophenyl)oxan-4-yl]amino]-2-oxoethyl]-N-methylcarbamate is COC(=O)N(C)CC(=O)NC1(c2cccc(Br)c2)CCOCC1.
What is the InChIKey of methyl N-[2-[[4-(3-bromophenyl)oxan-4-yl]amino]-2-oxoethyl]-N-methylcarbamate?
The InChIKey is GULPIIONQZEMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O4/c1-19(15(21)22-2)11-14(20)18-16(6-8-23-9-7-16)12-4-3-5-13(17)10-12/h3-5,10H,6-9,11H2,1-2H3,(H,18,20).
What are the key properties of methyl N-[2-[[4-(3-bromophenyl)oxan-4-yl]amino]-2-oxoethyl]-N-methylcarbamate?
methyl N-[2-[[4-(3-bromophenyl)oxan-4-yl]amino]-2-oxoethyl]-N-methylcarbamate has a molecular weight of 385.26 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[[4-(3-bromophenyl)oxan-4-yl]amino]-2-oxoethyl]-N-methylcarbamate is sourced from PubChem (CID 71886185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).