tert-butyl 5-amino-2-(4-methoxyphenyl)benzimidazole-1-carboxylate

C19H21N3O3 — CID 139827234

IUPACtert-butyl 5-amino-2-(4-methoxyphenyl)benzimidazole-1-carboxylate
SMILESCOc1ccc(-c2nc3cc(N)ccc3n2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H21N3O3/c1-19(2,3)25-18(23)22-16-10-7-13(20)11-15(16)21-17(22)12-5-8-14(24-4)9-6-12/h5-11H,20H2,1-4H3
InChIKeyLKFLXTRSGOARQG-UHFFFAOYSA-N
MW339.40 g/mol
LogP4.08
Rot. Bonds2

About tert-butyl 5-amino-2-(4-methoxyphenyl)benzimidazole-1-carboxylate

tert-butyl 5-amino-2-(4-methoxyphenyl)benzimidazole-1-carboxylate (PubChem CID 139827234) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is tert-butyl 5-amino-2-(4-methoxyphenyl)benzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-amino-2-(4-methoxyphenyl)benzimidazole-1-carboxylate
PubChem CID139827234
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Nametert-butyl 5-amino-2-(4-methoxyphenyl)benzimidazole-1-carboxylate
SMILESCOc1ccc(-c2nc3cc(N)ccc3n2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H21N3O3/c1-19(2,3)25-18(23)22-16-10-7-13(20)11-15(16)21-17(22)12-5-8-14(24-4)9-6-12/h5-11H,20H2,1-4H3
InChIKeyLKFLXTRSGOARQG-UHFFFAOYSA-N
XLogP4.08
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-amino-2-(4-methoxyphenyl)benzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 5-amino-2-(4-methoxyphenyl)benzimidazole-1-carboxylate (CID 139827234) is tert-butyl 5-amino-2-(4-methoxyphenyl)benzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-amino-2-(4-methoxyphenyl)benzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-amino-2-(4-methoxyphenyl)benzimidazole-1-carboxylate is COc1ccc(-c2nc3cc(N)ccc3n2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 5-amino-2-(4-methoxyphenyl)benzimidazole-1-carboxylate?
The InChIKey is LKFLXTRSGOARQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-19(2,3)25-18(23)22-16-10-7-13(20)11-15(16)21-17(22)12-5-8-14(24-4)9-6-12/h5-11H,20H2,1-4H3.
What are the key properties of tert-butyl 5-amino-2-(4-methoxyphenyl)benzimidazole-1-carboxylate?
tert-butyl 5-amino-2-(4-methoxyphenyl)benzimidazole-1-carboxylate has a molecular weight of 339.40 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-amino-2-(4-methoxyphenyl)benzimidazole-1-carboxylate is sourced from PubChem (CID 139827234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).