tert-butyl N-[(6-ethynyl-1H-benzimidazol-2-yl)methyl]carbamate

C15H17N3O2 — CID 88874328

IUPACtert-butyl N-[(6-ethynyl-1H-benzimidazol-2-yl)methyl]carbamate
SMILESC#Cc1ccc2nc(CNC(=O)OC(C)(C)C)[nH]c2c1
InChIInChI=1S/C15H17N3O2/c1-5-10-6-7-11-12(8-10)18-13(17-11)9-16-14(19)20-15(2,3)4/h1,6-8H,9H2,2-4H3,(H,16,19)(H,17,18)
InChIKeyZLIJBICFXCYXFQ-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.57
Rot. Bonds2

About tert-butyl N-[(6-ethynyl-1H-benzimidazol-2-yl)methyl]carbamate

tert-butyl N-[(6-ethynyl-1H-benzimidazol-2-yl)methyl]carbamate (PubChem CID 88874328) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is tert-butyl N-[(6-ethynyl-1H-benzimidazol-2-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(6-ethynyl-1H-benzimidazol-2-yl)methyl]carbamate
PubChem CID88874328
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Nametert-butyl N-[(6-ethynyl-1H-benzimidazol-2-yl)methyl]carbamate
SMILESC#Cc1ccc2nc(CNC(=O)OC(C)(C)C)[nH]c2c1
InChIInChI=1S/C15H17N3O2/c1-5-10-6-7-11-12(8-10)18-13(17-11)9-16-14(19)20-15(2,3)4/h1,6-8H,9H2,2-4H3,(H,16,19)(H,17,18)
InChIKeyZLIJBICFXCYXFQ-UHFFFAOYSA-N
XLogP2.57
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(6-cyano-1H-benzimidazol-2-yl)methyl]carbamate
CID 118213920
tert-butyl N-[(6-cyclopropyl-1H-benzimidazol-2-yl)methyl]carbamate
CID 144734219
tert-butyl N-[(2-ethyl-3H-benzimidazol-5-yl)methyl]carbamate
CID 142258214
tert-butyl N-[(6-iodo-1H-benzimidazol-2-yl)methyl]carbamate;6-iodopyridine-2,3-diamine
CID 158597240
tert-butyl N-[(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]carbamate
CID 22308635
tert-butyl N-[(4-ethynyl-2-methylphenyl)methyl]carbamate
CID 166459968
N-[(6-cyano-1H-benzimidazol-2-yl)methyl]acetamide
CID 124703638
tert-butyl N-[(2-chloro-4-ethynylphenyl)methyl]carbamate
CID 166458612
tert-butyl N-[[6-[[2-(2-adamantyl)acetyl]amino]-1H-benzimidazol-2-yl]methyl]carbamate
CID 155390029
tert-butyl N-[[6-[3-(1-adamantyl)-2-oxopropyl]-1H-benzimidazol-2-yl]methyl]carbamate
CID 165073976
tert-butyl N-[2-[(6-amino-1H-benzimidazol-2-yl)amino]ethyl]carbamate
CID 114517994
tert-butyl N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]carbamate
CID 118996720

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6-ethynyl-1H-benzimidazol-2-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(6-ethynyl-1H-benzimidazol-2-yl)methyl]carbamate (CID 88874328) is tert-butyl N-[(6-ethynyl-1H-benzimidazol-2-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(6-ethynyl-1H-benzimidazol-2-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(6-ethynyl-1H-benzimidazol-2-yl)methyl]carbamate is C#Cc1ccc2nc(CNC(=O)OC(C)(C)C)[nH]c2c1.
What is the InChIKey of tert-butyl N-[(6-ethynyl-1H-benzimidazol-2-yl)methyl]carbamate?
The InChIKey is ZLIJBICFXCYXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-5-10-6-7-11-12(8-10)18-13(17-11)9-16-14(19)20-15(2,3)4/h1,6-8H,9H2,2-4H3,(H,16,19)(H,17,18).
What are the key properties of tert-butyl N-[(6-ethynyl-1H-benzimidazol-2-yl)methyl]carbamate?
tert-butyl N-[(6-ethynyl-1H-benzimidazol-2-yl)methyl]carbamate has a molecular weight of 271.32 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6-ethynyl-1H-benzimidazol-2-yl)methyl]carbamate is sourced from PubChem (CID 88874328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).