tert-butyl N-[3-[2-(4-bromo-2-pyridinyl)-1H-imidazol-5-yl]propyl]-N-methylcarbamate

C17H23BrN4O2 — CID 130195033

IUPACtert-butyl N-[3-[2-(4-bromo-2-pyridinyl)-1H-imidazol-5-yl]propyl]-N-methylcarbamate
SMILESCN(CCCc1cnc(-c2cc(Br)ccn2)[nH]1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H23BrN4O2/c1-17(2,3)24-16(23)22(4)9-5-6-13-11-20-15(21-13)14-10-12(18)7-8-19-14/h7-8,10-11H,5-6,9H2,1-4H3,(H,20,21)
InChIKeyBCLPEACYICTNGC-UHFFFAOYSA-N
MW395.30 g/mol
LogP4.03
Rot. Bonds5

About tert-butyl N-[3-[2-(4-bromo-2-pyridinyl)-1H-imidazol-5-yl]propyl]-N-methylcarbamate

tert-butyl N-[3-[2-(4-bromo-2-pyridinyl)-1H-imidazol-5-yl]propyl]-N-methylcarbamate (PubChem CID 130195033) has the molecular formula C17H23BrN4O2 and a molecular weight of 395.30 g/mol. Its IUPAC name is tert-butyl N-[3-[2-(4-bromo-2-pyridinyl)-1H-imidazol-5-yl]propyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-(4-bromo-2-pyridinyl)-1H-imidazol-5-yl]propyl]-N-methylcarbamate
PubChem CID130195033
Molecular FormulaC17H23BrN4O2
Molecular Weight395.30 g/mol
Exact Mass394.10
IUPAC Nametert-butyl N-[3-[2-(4-bromo-2-pyridinyl)-1H-imidazol-5-yl]propyl]-N-methylcarbamate
SMILESCN(CCCc1cnc(-c2cc(Br)ccn2)[nH]1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H23BrN4O2/c1-17(2,3)24-16(23)22(4)9-5-6-13-11-20-15(21-13)14-10-12(18)7-8-19-14/h7-8,10-11H,5-6,9H2,1-4H3,(H,20,21)
InChIKeyBCLPEACYICTNGC-UHFFFAOYSA-N
XLogP4.03
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.30
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(4-bromo-2-pyridinyl)methyl]-N-methylcarbamate
CID 133062977
tert-butyl N-methyl-N-[2-(1H-pyrazol-5-yl)ethyl]carbamate
CID 122492608
tert-butyl N-[2-(4-bromo-2-formylphenoxy)ethyl]-N-methylcarbamate
CID 86627416
[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]boronic acid
CID 58343957
tert-butyl N-(4-bromo-2-pyridinyl)-N-(2-methoxyethyl)carbamate
CID 156580264
tert-butyl N-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]-N-methylcarbamate
CID 67294198
tert-butyl N-[3-(2-cyanoquinolin-6-yl)oxypropyl]-N-methylcarbamate
CID 58797775
3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]benzoic acid
CID 166174882
tert-butyl N-[2-(3-bromo-5-chlorophenoxy)ethyl]-N-methylcarbamate
CID 123463013
tert-butyl N-(4-bromo-2-pyridinyl)-N-(2-methylpropyl)carbamate
CID 156580262
butanoyl 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 166720638
2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrimidine-5-carboxylic acid
CID 165463164

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-(4-bromo-2-pyridinyl)-1H-imidazol-5-yl]propyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[2-(4-bromo-2-pyridinyl)-1H-imidazol-5-yl]propyl]-N-methylcarbamate (CID 130195033) is tert-butyl N-[3-[2-(4-bromo-2-pyridinyl)-1H-imidazol-5-yl]propyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[2-(4-bromo-2-pyridinyl)-1H-imidazol-5-yl]propyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[2-(4-bromo-2-pyridinyl)-1H-imidazol-5-yl]propyl]-N-methylcarbamate is CN(CCCc1cnc(-c2cc(Br)ccn2)[nH]1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[2-(4-bromo-2-pyridinyl)-1H-imidazol-5-yl]propyl]-N-methylcarbamate?
The InChIKey is BCLPEACYICTNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN4O2/c1-17(2,3)24-16(23)22(4)9-5-6-13-11-20-15(21-13)14-10-12(18)7-8-19-14/h7-8,10-11H,5-6,9H2,1-4H3,(H,20,21).
What are the key properties of tert-butyl N-[3-[2-(4-bromo-2-pyridinyl)-1H-imidazol-5-yl]propyl]-N-methylcarbamate?
tert-butyl N-[3-[2-(4-bromo-2-pyridinyl)-1H-imidazol-5-yl]propyl]-N-methylcarbamate has a molecular weight of 395.30 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-(4-bromo-2-pyridinyl)-1H-imidazol-5-yl]propyl]-N-methylcarbamate is sourced from PubChem (CID 130195033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).