2-tert-butyl-1H-benzimidazole-4-carboxylic acid;diiodomethane;2,2-dimethylpropanoyl chloride;methane;methyl 2-amino-3-(2,2-dimethylpropanoylamino)benzoate;methyl 2,3-diaminobenzoate

C41H61ClI2N6O8 — CID 160539789

IUPAC2-tert-butyl-1H-benzimidazole-4-carboxylic acid;diiodomethane;2,2-dimethylpropanoyl chloride;methane;methyl 2-amino-3-(2,2-dimethylpropanoylamino)benzoate;methyl 2,3-diaminobenzoate
SMILESC.C.CC(C)(C)C(=O)Cl.CC(C)(C)c1nc2c(C(=O)O)cccc2[nH]1.COC(=O)c1cccc(N)c1N.COC(=O)c1cccc(NC(=O)C(C)(C)C)c1N.ICI
InChIInChI=1S/C13H18N2O3.C12H14N2O2.C8H10N2O2.C5H9ClO.CH2I2.2CH4/c1-13(2,3)12(17)15-9-7-5-6-8(10(9)14)11(16)18-4;1-12(2,3)11-13-8-6-4-5-7(10(15)16)9(8)14-11;1-12-8(11)5-3-2-4-6(9)7(5)10;1-5(2,3)4(6)7;2-1-3;;/h5-7H,14H2,1-4H3,(H,15,17);4-6H,1-3H3,(H,13,14)(H,15,16);2-4H,9-10H2,1H3;1-3H3;1H2;2*1H4
InChIKeyQWQCHBIKZMPYTR-UHFFFAOYSA-N
MW1055.23 g/mol
LogP10.12
Rot. Bonds4

About 2-tert-butyl-1H-benzimidazole-4-carboxylic acid;diiodomethane;2,2-dimethylpropanoyl chloride;methane;methyl 2-amino-3-(2,2-dimethylpropanoylamino)benzoate;methyl 2,3-diaminobenzoate

2-tert-butyl-1H-benzimidazole-4-carboxylic acid;diiodomethane;2,2-dimethylpropanoyl chloride;methane;methyl 2-amino-3-(2,2-dimethylpropanoylamino)benzoate;methyl 2,3-diaminobenzoate (PubChem CID 160539789) has the molecular formula C41H61ClI2N6O8 and a molecular weight of 1055.23 g/mol. Its IUPAC name is 2-tert-butyl-1H-benzimidazole-4-carboxylic acid;diiodomethane;2,2-dimethylpropanoyl chloride;methane;methyl 2-amino-3-(2,2-dimethylpropanoylamino)benzoate;methyl 2,3-diaminobenzoate.

Molecular Properties

Compound Name2-tert-butyl-1H-benzimidazole-4-carboxylic acid;diiodomethane;2,2-dimethylpropanoyl chloride;methane;methyl 2-amino-3-(2,2-dimethylpropanoylamino)benzoate;methyl 2,3-diaminobenzoate
PubChem CID160539789
Molecular FormulaC41H61ClI2N6O8
Molecular Weight1055.23 g/mol
Exact Mass1054.23
IUPAC Name2-tert-butyl-1H-benzimidazole-4-carboxylic acid;diiodomethane;2,2-dimethylpropanoyl chloride;methane;methyl 2-amino-3-(2,2-dimethylpropanoylamino)benzoate;methyl 2,3-diaminobenzoate
SMILESC.C.CC(C)(C)C(=O)Cl.CC(C)(C)c1nc2c(C(=O)O)cccc2[nH]1.COC(=O)c1cccc(N)c1N.COC(=O)c1cccc(NC(=O)C(C)(C)C)c1N.ICI
InChIInChI=1S/C13H18N2O3.C12H14N2O2.C8H10N2O2.C5H9ClO.CH2I2.2CH4/c1-13(2,3)12(17)15-9-7-5-6-8(10(9)14)11(16)18-4;1-12(2,3)11-13-8-6-4-5-7(10(15)16)9(8)14-11;1-12-8(11)5-3-2-4-6(9)7(5)10;1-5(2,3)4(6)7;2-1-3;;/h5-7H,14H2,1-4H3,(H,15,17);4-6H,1-3H3,(H,13,14)(H,15,16);2-4H,9-10H2,1H3;1-3H3;1H2;2*1H4
InChIKeyQWQCHBIKZMPYTR-UHFFFAOYSA-N
XLogP10.12
TPSA242.81 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001055.23
LogP ≤ 510.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-1H-benzimidazole-4-carboxylic acid;diiodomethane;2,2-dimethylpropanoyl chloride;methane;methyl 2-amino-3-(2,2-dimethylpropanoylamino)benzoate;methyl 2,3-diaminobenzoate with MolForge

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Related Compounds

2-tert-butyl-1H-benzimidazole-4-carboxylic acid
CID 58856136
2-tert-butyl-1H-benzimidazole-4-carboxylic acid;hydrochloride
CID 66811072
ethyl 2-tert-butyl-1H-benzimidazole-4-carboxylate
CID 83422569
2-(2-methylbutan-2-yl)-1H-benzimidazole-4-carboxylic acid
CID 63017647
4-methoxycarbonyl-1H-benzimidazole-2-carboxylic acid
CID 18354914
2-amino-3-methoxycarbonylbenzoic acid
CID 2794812
methyl 2-(2,2-dimethylpropanoylamino)benzoate
CID 546733
methyl 3-(2,2-dimethylpropanoylamino)-2-hydroxybenzoate
CID 23520841
2-(4-carboxy-1H-benzimidazol-2-yl)-1H-benzimidazole-4-carboxylic acid
CID 67915177
1H-benzimidazole-4-carboxylic acid;2,3-diaminobenzoic acid
CID 174935397
methyl 2-[(2-methyl-1H-benzimidazole-4-carbonyl)amino]benzoate
CID 110701106
methyl 2-(1-methylsulfonylethyl)-1H-benzimidazole-4-carboxylate
CID 113422213

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1H-benzimidazole-4-carboxylic acid;diiodomethane;2,2-dimethylpropanoyl chloride;methane;methyl 2-amino-3-(2,2-dimethylpropanoylamino)benzoate;methyl 2,3-diaminobenzoate?
The IUPAC name of 2-tert-butyl-1H-benzimidazole-4-carboxylic acid;diiodomethane;2,2-dimethylpropanoyl chloride;methane;methyl 2-amino-3-(2,2-dimethylpropanoylamino)benzoate;methyl 2,3-diaminobenzoate (CID 160539789) is 2-tert-butyl-1H-benzimidazole-4-carboxylic acid;diiodomethane;2,2-dimethylpropanoyl chloride;methane;methyl 2-amino-3-(2,2-dimethylpropanoylamino)benzoate;methyl 2,3-diaminobenzoate.
What is the SMILES notation for 2-tert-butyl-1H-benzimidazole-4-carboxylic acid;diiodomethane;2,2-dimethylpropanoyl chloride;methane;methyl 2-amino-3-(2,2-dimethylpropanoylamino)benzoate;methyl 2,3-diaminobenzoate?
The canonical SMILES for 2-tert-butyl-1H-benzimidazole-4-carboxylic acid;diiodomethane;2,2-dimethylpropanoyl chloride;methane;methyl 2-amino-3-(2,2-dimethylpropanoylamino)benzoate;methyl 2,3-diaminobenzoate is C.C.CC(C)(C)C(=O)Cl.CC(C)(C)c1nc2c(C(=O)O)cccc2[nH]1.COC(=O)c1cccc(N)c1N.COC(=O)c1cccc(NC(=O)C(C)(C)C)c1N.ICI.
What is the InChIKey of 2-tert-butyl-1H-benzimidazole-4-carboxylic acid;diiodomethane;2,2-dimethylpropanoyl chloride;methane;methyl 2-amino-3-(2,2-dimethylpropanoylamino)benzoate;methyl 2,3-diaminobenzoate?
The InChIKey is QWQCHBIKZMPYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3.C12H14N2O2.C8H10N2O2.C5H9ClO.CH2I2.2CH4/c1-13(2,3)12(17)15-9-7-5-6-8(10(9)14)11(16)18-4;1-12(2,3)11-13-8-6-4-5-7(10(15)16)9(8)14-11;1-12-8(11)5-3-2-4-6(9)7(5)10;1-5(2,3)4(6)7;2-1-3;;/h5-7H,14H2,1-4H3,(H,15,17);4-6H,1-3H3,(H,13,14)(H,15,16);2-4H,9-10H2,1H3;1-3H3;1H2;2*1H4.
What are the key properties of 2-tert-butyl-1H-benzimidazole-4-carboxylic acid;diiodomethane;2,2-dimethylpropanoyl chloride;methane;methyl 2-amino-3-(2,2-dimethylpropanoylamino)benzoate;methyl 2,3-diaminobenzoate?
2-tert-butyl-1H-benzimidazole-4-carboxylic acid;diiodomethane;2,2-dimethylpropanoyl chloride;methane;methyl 2-amino-3-(2,2-dimethylpropanoylamino)benzoate;methyl 2,3-diaminobenzoate has a molecular weight of 1055.23 g/mol, XLogP of 10.12, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1H-benzimidazole-4-carboxylic acid;diiodomethane;2,2-dimethylpropanoyl chloride;methane;methyl 2-amino-3-(2,2-dimethylpropanoylamino)benzoate;methyl 2,3-diaminobenzoate is sourced from PubChem (CID 160539789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).