methyl 4-[6-(1-aminoethylideneamino)-1H-benzimidazol-2-yl]benzoate;hydrochloride

C17H17ClN4O2 — CID 23085771

IUPACmethyl 4-[6-(1-aminoethylideneamino)-1H-benzimidazol-2-yl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(-c2nc3ccc(/N=C(\C)N)cc3[nH]2)cc1.Cl
InChIInChI=1S/C17H16N4O2.ClH/c1-10(18)19-13-7-8-14-15(9-13)21-16(20-14)11-3-5-12(6-4-11)17(22)23-2;/h3-9H,1-2H3,(H2,18,19)(H,20,21);1H
InChIKeyRUAURFPXLNYAHT-UHFFFAOYSA-N
MW344.80 g/mol
LogP3.45
Rot. Bonds3

About methyl 4-[6-(1-aminoethylideneamino)-1H-benzimidazol-2-yl]benzoate;hydrochloride

methyl 4-[6-(1-aminoethylideneamino)-1H-benzimidazol-2-yl]benzoate;hydrochloride (PubChem CID 23085771) has the molecular formula C17H17ClN4O2 and a molecular weight of 344.80 g/mol. Its IUPAC name is methyl 4-[6-(1-aminoethylideneamino)-1H-benzimidazol-2-yl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[6-(1-aminoethylideneamino)-1H-benzimidazol-2-yl]benzoate;hydrochloride
PubChem CID23085771
Molecular FormulaC17H17ClN4O2
Molecular Weight344.80 g/mol
Exact Mass344.10
IUPAC Namemethyl 4-[6-(1-aminoethylideneamino)-1H-benzimidazol-2-yl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(-c2nc3ccc(/N=C(\C)N)cc3[nH]2)cc1.Cl
InChIInChI=1S/C17H16N4O2.ClH/c1-10(18)19-13-7-8-14-15(9-13)21-16(20-14)11-3-5-12(6-4-11)17(22)23-2;/h3-9H,1-2H3,(H2,18,19)(H,20,21);1H
InChIKeyRUAURFPXLNYAHT-UHFFFAOYSA-N
XLogP3.45
TPSA93.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylate
CID 4915421
methyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 1229665
methyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 3008656
N'-[2-(3,4-dichlorophenyl)-3H-benzimidazol-5-yl]ethanimidamide
CID 23085615
methyl 2-(3,4-dihydroxyphenyl)-3H-benzimidazole-5-carboxylate
CID 136663209
methyl 4-[[4-[6-[(4-methoxycarbonylbenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]benzoate
CID 1144077
methyl 2-(4-propoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 91902829
2-[2-(4-phenylphenyl)-3H-benzimidazol-5-yl]guanidine
CID 164615291
methyl 4-[[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]carbamoyl]benzoate
CID 3568302
methyl 2-(3-fluorophenyl)-3H-benzimidazole-5-carboxylate
CID 56737080
2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-3H-benzimidazole-5-carboxylic acid
CID 168602752
N'-(2-methyl-3H-benzimidazol-5-yl)ethanimidamide
CID 59210445

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-(1-aminoethylideneamino)-1H-benzimidazol-2-yl]benzoate;hydrochloride?
The IUPAC name of methyl 4-[6-(1-aminoethylideneamino)-1H-benzimidazol-2-yl]benzoate;hydrochloride (CID 23085771) is methyl 4-[6-(1-aminoethylideneamino)-1H-benzimidazol-2-yl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[6-(1-aminoethylideneamino)-1H-benzimidazol-2-yl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[6-(1-aminoethylideneamino)-1H-benzimidazol-2-yl]benzoate;hydrochloride is COC(=O)c1ccc(-c2nc3ccc(/N=C(\C)N)cc3[nH]2)cc1.Cl.
What is the InChIKey of methyl 4-[6-(1-aminoethylideneamino)-1H-benzimidazol-2-yl]benzoate;hydrochloride?
The InChIKey is RUAURFPXLNYAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2.ClH/c1-10(18)19-13-7-8-14-15(9-13)21-16(20-14)11-3-5-12(6-4-11)17(22)23-2;/h3-9H,1-2H3,(H2,18,19)(H,20,21);1H.
What are the key properties of methyl 4-[6-(1-aminoethylideneamino)-1H-benzimidazol-2-yl]benzoate;hydrochloride?
methyl 4-[6-(1-aminoethylideneamino)-1H-benzimidazol-2-yl]benzoate;hydrochloride has a molecular weight of 344.80 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-(1-aminoethylideneamino)-1H-benzimidazol-2-yl]benzoate;hydrochloride is sourced from PubChem (CID 23085771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).