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Tert-butyl N-(2-hydroxyethyl)-N-methylcarbamate;tert-butyl N-(2-imidazol-1-ylethyl)-N-methylcarbamate;2-imidazol-1-yl-N-methylethanamine;2-(methylamino)ethanol

C28H56N8O6 — CID 158042197

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl N-(2-hydroxyethyl)-N-methylcarbamate;tert-butyl N-(2-imidazol-1-ylethyl)-N-methylcarbamate;2-imidazol-1-yl-N-methylethanamine;2-(methylamino)ethanol
SMILESCN(CCO)C(=O)OC(C)(C)C.CN(CCn1ccnc1)C(=O)OC(C)(C)C.CNCCO.CNCCn1ccnc1
InChIInChI=1S/C11H19N3O2.C8H17NO3.C6H11N3.C3H9NO/c1-11(2,3)16-10(15)13(4)7-8-14-6-5-12-9-14;1-8(2,3)12-7(11)9(4)5-6-10;1-7-2-4-9-5-3-8-6-9;1-4-2-3-5/h5-6,9H,7-8H2,1-4H3;10H,5-6H2,1-4H3;3,5-7H,2,4H2,1H3;4-5H,2-3H2,1H3
InChIKeyFIMHOGILNRHVIS-UHFFFAOYSA-N
MW600.81 g/mol
LogP1.90
Rot. Bonds10

About Tert-butyl N-(2-hydroxyethyl)-N-methylcarbamate;tert-butyl N-(2-imidazol-1-ylethyl)-N-methylcarbamate;2-imidazol-1-yl-N-methylethanamine;2-(methylamino)ethanol

Tert-butyl N-(2-hydroxyethyl)-N-methylcarbamate;tert-butyl N-(2-imidazol-1-ylethyl)-N-methylcarbamate;2-imidazol-1-yl-N-methylethanamine;2-(methylamino)ethanol (PubChem CID 158042197) has the molecular formula C28H56N8O6 and a molecular weight of 600.81 g/mol. Its IUPAC name is tert-butyl N-(2-hydroxyethyl)-N-methylcarbamate;tert-butyl N-(2-imidazol-1-ylethyl)-N-methylcarbamate;2-imidazol-1-yl-N-methylethanamine;2-(methylamino)ethanol.

Molecular Properties

Compound NameTert-butyl N-(2-hydroxyethyl)-N-methylcarbamate;tert-butyl N-(2-imidazol-1-ylethyl)-N-methylcarbamate;2-imidazol-1-yl-N-methylethanamine;2-(methylamino)ethanol
PubChem CID158042197
Molecular FormulaC28H56N8O6
Molecular Weight600.81 g/mol
Exact Mass600.43
IUPAC Nametert-butyl N-(2-hydroxyethyl)-N-methylcarbamate;tert-butyl N-(2-imidazol-1-ylethyl)-N-methylcarbamate;2-imidazol-1-yl-N-methylethanamine;2-(methylamino)ethanol
SMILESCN(CCO)C(=O)OC(C)(C)C.CN(CCn1ccnc1)C(=O)OC(C)(C)C.CNCCO.CNCCn1ccnc1
InChIInChI=1S/C11H19N3O2.C8H17NO3.C6H11N3.C3H9NO/c1-11(2,3)16-10(15)13(4)7-8-14-6-5-12-9-14;1-8(2,3)12-7(11)9(4)5-6-10;1-7-2-4-9-5-3-8-6-9;1-4-2-3-5/h5-6,9H,7-8H2,1-4H3;10H,5-6H2,1-4H3;3,5-7H,2,4H2,1H3;4-5H,2-3H2,1H3
InChIKeyFIMHOGILNRHVIS-UHFFFAOYSA-N
XLogP1.90
TPSA159.24 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.81
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-(2-hydroxyethyl)-N-methylcarbamate;tert-butyl N-(2-imidazol-1-ylethyl)-N-methylcarbamate;2-imidazol-1-yl-N-methylethanamine;2-(methylamino)ethanol?
The IUPAC name of Tert-butyl N-(2-hydroxyethyl)-N-methylcarbamate;tert-butyl N-(2-imidazol-1-ylethyl)-N-methylcarbamate;2-imidazol-1-yl-N-methylethanamine;2-(methylamino)ethanol (CID 158042197) is tert-butyl N-(2-hydroxyethyl)-N-methylcarbamate;tert-butyl N-(2-imidazol-1-ylethyl)-N-methylcarbamate;2-imidazol-1-yl-N-methylethanamine;2-(methylamino)ethanol.
What is the SMILES notation for Tert-butyl N-(2-hydroxyethyl)-N-methylcarbamate;tert-butyl N-(2-imidazol-1-ylethyl)-N-methylcarbamate;2-imidazol-1-yl-N-methylethanamine;2-(methylamino)ethanol?
The canonical SMILES for Tert-butyl N-(2-hydroxyethyl)-N-methylcarbamate;tert-butyl N-(2-imidazol-1-ylethyl)-N-methylcarbamate;2-imidazol-1-yl-N-methylethanamine;2-(methylamino)ethanol is CN(CCO)C(=O)OC(C)(C)C.CN(CCn1ccnc1)C(=O)OC(C)(C)C.CNCCO.CNCCn1ccnc1.
What is the InChIKey of Tert-butyl N-(2-hydroxyethyl)-N-methylcarbamate;tert-butyl N-(2-imidazol-1-ylethyl)-N-methylcarbamate;2-imidazol-1-yl-N-methylethanamine;2-(methylamino)ethanol?
The InChIKey is FIMHOGILNRHVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2.C8H17NO3.C6H11N3.C3H9NO/c1-11(2,3)16-10(15)13(4)7-8-14-6-5-12-9-14;1-8(2,3)12-7(11)9(4)5-6-10;1-7-2-4-9-5-3-8-6-9;1-4-2-3-5/h5-6,9H,7-8H2,1-4H3;10H,5-6H2,1-4H3;3,5-7H,2,4H2,1H3;4-5H,2-3H2,1H3.
What are the key properties of Tert-butyl N-(2-hydroxyethyl)-N-methylcarbamate;tert-butyl N-(2-imidazol-1-ylethyl)-N-methylcarbamate;2-imidazol-1-yl-N-methylethanamine;2-(methylamino)ethanol?
Tert-butyl N-(2-hydroxyethyl)-N-methylcarbamate;tert-butyl N-(2-imidazol-1-ylethyl)-N-methylcarbamate;2-imidazol-1-yl-N-methylethanamine;2-(methylamino)ethanol has a molecular weight of 600.81 g/mol, XLogP of 1.90, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl N-(2-hydroxyethyl)-N-methylcarbamate;tert-butyl N-(2-imidazol-1-ylethyl)-N-methylcarbamate;2-imidazol-1-yl-N-methylethanamine;2-(methylamino)ethanol is sourced from PubChem (CID 158042197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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