tert-butyl N-[[5-(4-bromophenyl)-1H-imidazol-2-yl]methyl]-N-propylcarbamate

C18H24BrN3O2 — CID 123310590

IUPACtert-butyl N-[[5-(4-bromophenyl)-1H-imidazol-2-yl]methyl]-N-propylcarbamate
SMILESCCCN(Cc1ncc(-c2ccc(Br)cc2)[nH]1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H24BrN3O2/c1-5-10-22(17(23)24-18(2,3)4)12-16-20-11-15(21-16)13-6-8-14(19)9-7-13/h6-9,11H,5,10,12H2,1-4H3,(H,20,21)
InChIKeyRHIZRZRMBSYONX-UHFFFAOYSA-N
MW394.31 g/mol
LogP4.99
Rot. Bonds5

About tert-butyl N-[[5-(4-bromophenyl)-1H-imidazol-2-yl]methyl]-N-propylcarbamate

tert-butyl N-[[5-(4-bromophenyl)-1H-imidazol-2-yl]methyl]-N-propylcarbamate (PubChem CID 123310590) has the molecular formula C18H24BrN3O2 and a molecular weight of 394.31 g/mol. Its IUPAC name is tert-butyl N-[[5-(4-bromophenyl)-1H-imidazol-2-yl]methyl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(4-bromophenyl)-1H-imidazol-2-yl]methyl]-N-propylcarbamate
PubChem CID123310590
Molecular FormulaC18H24BrN3O2
Molecular Weight394.31 g/mol
Exact Mass393.11
IUPAC Nametert-butyl N-[[5-(4-bromophenyl)-1H-imidazol-2-yl]methyl]-N-propylcarbamate
SMILESCCCN(Cc1ncc(-c2ccc(Br)cc2)[nH]1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H24BrN3O2/c1-5-10-22(17(23)24-18(2,3)4)12-16-20-11-15(21-16)13-6-8-14(19)9-7-13/h6-9,11H,5,10,12H2,1-4H3,(H,20,21)
InChIKeyRHIZRZRMBSYONX-UHFFFAOYSA-N
XLogP4.99
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 54.99
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-bromophenyl)-1H-imidazol-2-yl]methyl]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[[5-(4-bromophenyl)-1H-imidazol-2-yl]methyl]-N-propylcarbamate (CID 123310590) is tert-butyl N-[[5-(4-bromophenyl)-1H-imidazol-2-yl]methyl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[[5-(4-bromophenyl)-1H-imidazol-2-yl]methyl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[[5-(4-bromophenyl)-1H-imidazol-2-yl]methyl]-N-propylcarbamate is CCCN(Cc1ncc(-c2ccc(Br)cc2)[nH]1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[5-(4-bromophenyl)-1H-imidazol-2-yl]methyl]-N-propylcarbamate?
The InChIKey is RHIZRZRMBSYONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN3O2/c1-5-10-22(17(23)24-18(2,3)4)12-16-20-11-15(21-16)13-6-8-14(19)9-7-13/h6-9,11H,5,10,12H2,1-4H3,(H,20,21).
What are the key properties of tert-butyl N-[[5-(4-bromophenyl)-1H-imidazol-2-yl]methyl]-N-propylcarbamate?
tert-butyl N-[[5-(4-bromophenyl)-1H-imidazol-2-yl]methyl]-N-propylcarbamate has a molecular weight of 394.31 g/mol, XLogP of 4.99, 5 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-bromophenyl)-1H-imidazol-2-yl]methyl]-N-propylcarbamate is sourced from PubChem (CID 123310590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).