tert-butyl N-(6-amino-1H-benzimidazol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C17H24N4O4 — CID 91420963

IUPACtert-butyl N-(6-amino-1H-benzimidazol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc2ccc(N)cc2[nH]1
InChIInChI=1S/C17H24N4O4/c1-16(2,3)24-14(22)21(15(23)25-17(4,5)6)13-19-11-8-7-10(18)9-12(11)20-13/h7-9H,18H2,1-6H3,(H,19,20)
InChIKeyKXWOSGZAXQWSBU-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.82
Rot. Bonds1

About tert-butyl N-(6-amino-1H-benzimidazol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-(6-amino-1H-benzimidazol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 91420963) has the molecular formula C17H24N4O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is tert-butyl N-(6-amino-1H-benzimidazol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(6-amino-1H-benzimidazol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID91420963
Molecular FormulaC17H24N4O4
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Nametert-butyl N-(6-amino-1H-benzimidazol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc2ccc(N)cc2[nH]1
InChIInChI=1S/C17H24N4O4/c1-16(2,3)24-14(22)21(15(23)25-17(4,5)6)13-19-11-8-7-10(18)9-12(11)20-13/h7-9H,18H2,1-6H3,(H,19,20)
InChIKeyKXWOSGZAXQWSBU-UHFFFAOYSA-N
XLogP3.82
TPSA110.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(6-amino-1H-benzimidazol-2-yl)methyl]-N-methylcarbamate
CID 163397661
tert-butyl N-(6-amino-1H-benzimidazol-2-yl)carbamate
CID 69105949
tert-butyl N-[2-[(6-amino-1H-benzimidazol-2-yl)amino]ethyl]carbamate
CID 114517994
1-(6-amino-1H-benzimidazol-2-yl)ethanone
CID 83428502
3-[(6-amino-1H-benzimidazol-2-yl)-methylamino]-N,2-dimethylpropanamide
CID 106914294
2-N-(2-ethoxyethyl)-2-N-methyl-3H-benzimidazole-2,5-diamine
CID 81059763
tert-butyl N-(6-ethenyl-1H-benzimidazol-2-yl)-N-(4-methylpentyl)carbamate
CID 130405234
tert-butyl 6-amino-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate
CID 162715858
(5-amino-2-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 154945172
tert-butyl 2-[(6-amino-4-oxo-3H-quinazolin-2-yl)sulfanyl]acetate
CID 136809690
(1R)-1-(6-amino-1H-benzimidazol-2-yl)ethanol
CID 41455600
4-(6-amino-1H-benzimidazol-2-yl)benzoic acid;dihydrochloride
CID 17385553

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-amino-1H-benzimidazol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-(6-amino-1H-benzimidazol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 91420963) is tert-butyl N-(6-amino-1H-benzimidazol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-(6-amino-1H-benzimidazol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-(6-amino-1H-benzimidazol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc2ccc(N)cc2[nH]1.
What is the InChIKey of tert-butyl N-(6-amino-1H-benzimidazol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is KXWOSGZAXQWSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4/c1-16(2,3)24-14(22)21(15(23)25-17(4,5)6)13-19-11-8-7-10(18)9-12(11)20-13/h7-9H,18H2,1-6H3,(H,19,20).
What are the key properties of tert-butyl N-(6-amino-1H-benzimidazol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-(6-amino-1H-benzimidazol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 348.40 g/mol, XLogP of 3.82, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-amino-1H-benzimidazol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 91420963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).