tert-butyl N-[[5-(4-bromo-3-methylphenyl)-1H-imidazol-2-yl]methyl]-N-methylcarbamate;ethane;propane

C26H48BrN3O2 — CID 143630179

IUPACtert-butyl N-[[5-(4-bromo-3-methylphenyl)-1H-imidazol-2-yl]methyl]-N-methylcarbamate;ethane;propane
SMILESCC.CC.CC.CCC.Cc1cc(-c2cnc(CN(C)C(=O)OC(C)(C)C)[nH]2)ccc1Br
InChIInChI=1S/C17H22BrN3O2.C3H8.3C2H6/c1-11-8-12(6-7-13(11)18)14-9-19-15(20-14)10-21(5)16(22)23-17(2,3)4;1-3-2;3*1-2/h6-9H,10H2,1-5H3,(H,19,20);3H2,1-2H3;3*1-2H3
InChIKeyOGEFSABSHYCSCD-UHFFFAOYSA-N
MW514.59 g/mol
LogP9.01
Rot. Bonds3

About tert-butyl N-[[5-(4-bromo-3-methylphenyl)-1H-imidazol-2-yl]methyl]-N-methylcarbamate;ethane;propane

tert-butyl N-[[5-(4-bromo-3-methylphenyl)-1H-imidazol-2-yl]methyl]-N-methylcarbamate;ethane;propane (PubChem CID 143630179) has the molecular formula C26H48BrN3O2 and a molecular weight of 514.59 g/mol. Its IUPAC name is tert-butyl N-[[5-(4-bromo-3-methylphenyl)-1H-imidazol-2-yl]methyl]-N-methylcarbamate;ethane;propane.

Molecular Properties

Compound Nametert-butyl N-[[5-(4-bromo-3-methylphenyl)-1H-imidazol-2-yl]methyl]-N-methylcarbamate;ethane;propane
PubChem CID143630179
Molecular FormulaC26H48BrN3O2
Molecular Weight514.59 g/mol
Exact Mass513.29
IUPAC Nametert-butyl N-[[5-(4-bromo-3-methylphenyl)-1H-imidazol-2-yl]methyl]-N-methylcarbamate;ethane;propane
SMILESCC.CC.CC.CCC.Cc1cc(-c2cnc(CN(C)C(=O)OC(C)(C)C)[nH]2)ccc1Br
InChIInChI=1S/C17H22BrN3O2.C3H8.3C2H6/c1-11-8-12(6-7-13(11)18)14-9-19-15(20-14)10-21(5)16(22)23-17(2,3)4;1-3-2;3*1-2/h6-9H,10H2,1-5H3,(H,19,20);3H2,1-2H3;3*1-2H3
InChIKeyOGEFSABSHYCSCD-UHFFFAOYSA-N
XLogP9.01
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.59
LogP ≤ 59.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(4-bromo-3-methylphenyl)-1H-imidazol-2-yl]methyl]-N-methylcarbamate;ethane;propane?
The IUPAC name of tert-butyl N-[[5-(4-bromo-3-methylphenyl)-1H-imidazol-2-yl]methyl]-N-methylcarbamate;ethane;propane (CID 143630179) is tert-butyl N-[[5-(4-bromo-3-methylphenyl)-1H-imidazol-2-yl]methyl]-N-methylcarbamate;ethane;propane.
What is the SMILES notation for tert-butyl N-[[5-(4-bromo-3-methylphenyl)-1H-imidazol-2-yl]methyl]-N-methylcarbamate;ethane;propane?
The canonical SMILES for tert-butyl N-[[5-(4-bromo-3-methylphenyl)-1H-imidazol-2-yl]methyl]-N-methylcarbamate;ethane;propane is CC.CC.CC.CCC.Cc1cc(-c2cnc(CN(C)C(=O)OC(C)(C)C)[nH]2)ccc1Br.
What is the InChIKey of tert-butyl N-[[5-(4-bromo-3-methylphenyl)-1H-imidazol-2-yl]methyl]-N-methylcarbamate;ethane;propane?
The InChIKey is OGEFSABSHYCSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O2.C3H8.3C2H6/c1-11-8-12(6-7-13(11)18)14-9-19-15(20-14)10-21(5)16(22)23-17(2,3)4;1-3-2;3*1-2/h6-9H,10H2,1-5H3,(H,19,20);3H2,1-2H3;3*1-2H3.
What are the key properties of tert-butyl N-[[5-(4-bromo-3-methylphenyl)-1H-imidazol-2-yl]methyl]-N-methylcarbamate;ethane;propane?
tert-butyl N-[[5-(4-bromo-3-methylphenyl)-1H-imidazol-2-yl]methyl]-N-methylcarbamate;ethane;propane has a molecular weight of 514.59 g/mol, XLogP of 9.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(4-bromo-3-methylphenyl)-1H-imidazol-2-yl]methyl]-N-methylcarbamate;ethane;propane is sourced from PubChem (CID 143630179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).