tert-butyl N-(6-amino-1H-benzimidazol-2-yl)carbamate

C24H32N8O4 — CID 69105949

IUPACtert-butyl N-(6-amino-1H-benzimidazol-2-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1nc2ccc(N)cc2[nH]1.CC(C)(C)OC(=O)Nc1nc2ccc(N)cc2[nH]1
InChIInChI=1S/2C12H16N4O2/c2*1-12(2,3)18-11(17)16-10-14-8-5-4-7(13)6-9(8)15-10/h2*4-6H,13H2,1-3H3,(H2,14,15,16,17)
InChIKeyAZCZOFRFLUBWCL-UHFFFAOYSA-N
MW496.57 g/mol
LogP4.98
Rot. Bonds2

About tert-butyl N-(6-amino-1H-benzimidazol-2-yl)carbamate

tert-butyl N-(6-amino-1H-benzimidazol-2-yl)carbamate (PubChem CID 69105949) has the molecular formula C24H32N8O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is tert-butyl N-(6-amino-1H-benzimidazol-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(6-amino-1H-benzimidazol-2-yl)carbamate
PubChem CID69105949
Molecular FormulaC24H32N8O4
Molecular Weight496.57 g/mol
Exact Mass496.25
IUPAC Nametert-butyl N-(6-amino-1H-benzimidazol-2-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1nc2ccc(N)cc2[nH]1.CC(C)(C)OC(=O)Nc1nc2ccc(N)cc2[nH]1
InChIInChI=1S/2C12H16N4O2/c2*1-12(2,3)18-11(17)16-10-14-8-5-4-7(13)6-9(8)15-10/h2*4-6H,13H2,1-3H3,(H2,14,15,16,17)
InChIKeyAZCZOFRFLUBWCL-UHFFFAOYSA-N
XLogP4.98
TPSA186.06 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.57
LogP ≤ 54.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[(6-amino-1H-benzimidazol-2-yl)amino]ethyl]carbamate
CID 114517994
tert-butyl N-(6-amino-1H-benzimidazol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 91420963
2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylic acid
CID 13043986
tert-butyl N-[2-[(6-methyl-1H-benzimidazol-2-yl)amino]phenyl]carbamate
CID 169489442
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate
CID 86622294
2-hydrazinyl-3H-benzimidazol-5-amine
CID 83416584
tert-butyl N-[(6-amino-1H-benzimidazol-2-yl)methyl]-N-methylcarbamate
CID 163397661
2-N-(3-methylpentan-3-yl)-3H-benzimidazole-2,5-diamine
CID 106328017
1-(6-amino-1H-benzimidazol-2-yl)ethanone
CID 83428502
methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate
CID 23190345
methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-2-carboxylate
CID 147345487
tert-butyl N-[6-chloro-5-[(4-hydroxy-1,3-thiazol-2-yl)amino]-1H-benzimidazol-2-yl]carbamate
CID 91354363

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-amino-1H-benzimidazol-2-yl)carbamate?
The IUPAC name of tert-butyl N-(6-amino-1H-benzimidazol-2-yl)carbamate (CID 69105949) is tert-butyl N-(6-amino-1H-benzimidazol-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(6-amino-1H-benzimidazol-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(6-amino-1H-benzimidazol-2-yl)carbamate is CC(C)(C)OC(=O)Nc1nc2ccc(N)cc2[nH]1.CC(C)(C)OC(=O)Nc1nc2ccc(N)cc2[nH]1.
What is the InChIKey of tert-butyl N-(6-amino-1H-benzimidazol-2-yl)carbamate?
The InChIKey is AZCZOFRFLUBWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H16N4O2/c2*1-12(2,3)18-11(17)16-10-14-8-5-4-7(13)6-9(8)15-10/h2*4-6H,13H2,1-3H3,(H2,14,15,16,17).
What are the key properties of tert-butyl N-(6-amino-1H-benzimidazol-2-yl)carbamate?
tert-butyl N-(6-amino-1H-benzimidazol-2-yl)carbamate has a molecular weight of 496.57 g/mol, XLogP of 4.98, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-amino-1H-benzimidazol-2-yl)carbamate is sourced from PubChem (CID 69105949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).