methyl 3-[[6-isocyano-1-(2-methoxyethyl)-5-methylbenzimidazol-2-yl]amino]benzoate

C20H20N4O3 — CID 160774513

IUPACmethyl 3-[[6-isocyano-1-(2-methoxyethyl)-5-methylbenzimidazol-2-yl]amino]benzoate
SMILES[C-]#[N+]c1cc2c(cc1C)nc(Nc1cccc(C(=O)OC)c1)n2CCOC
InChIInChI=1S/C20H20N4O3/c1-13-10-17-18(12-16(13)21-2)24(8-9-26-3)20(23-17)22-15-7-5-6-14(11-15)19(25)27-4/h5-7,10-12H,8-9H2,1,3-4H3,(H,22,23)
InChIKeyJMVKPEALALZWNK-UHFFFAOYSA-N
MW364.41 g/mol
LogP4.07
Rot. Bonds6

About methyl 3-[[6-isocyano-1-(2-methoxyethyl)-5-methylbenzimidazol-2-yl]amino]benzoate

methyl 3-[[6-isocyano-1-(2-methoxyethyl)-5-methylbenzimidazol-2-yl]amino]benzoate (PubChem CID 160774513) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is methyl 3-[[6-isocyano-1-(2-methoxyethyl)-5-methylbenzimidazol-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-isocyano-1-(2-methoxyethyl)-5-methylbenzimidazol-2-yl]amino]benzoate
PubChem CID160774513
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Namemethyl 3-[[6-isocyano-1-(2-methoxyethyl)-5-methylbenzimidazol-2-yl]amino]benzoate
SMILES[C-]#[N+]c1cc2c(cc1C)nc(Nc1cccc(C(=O)OC)c1)n2CCOC
InChIInChI=1S/C20H20N4O3/c1-13-10-17-18(12-16(13)21-2)24(8-9-26-3)20(23-17)22-15-7-5-6-14(11-15)19(25)27-4/h5-7,10-12H,8-9H2,1,3-4H3,(H,22,23)
InChIKeyJMVKPEALALZWNK-UHFFFAOYSA-N
XLogP4.07
TPSA69.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[[6-isocyano-1-(2-methoxyethyl)-5-methylbenzimidazol-2-yl]amino]benzoate with MolForge

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Related Compounds

N-hydroxy-3-[[1-(2-methoxyethyl)benzimidazol-2-yl]amino]benzamide
CID 134459830
3-[[6-cyano-1-(2-methoxyethyl)-5-(trifluoromethyl)benzimidazol-2-yl]amino]-N-hydroxybenzamide
CID 134459646
2-bromo-1-(2-methoxyethyl)benzimidazole;N-hydroxy-3-[[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]benzamide;methyl 3-[[1-(2-methoxyethyl)benzimidazol-2-yl]amino]benzoate
CID 157127485
methyl 2-(3-methylanilino)-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxylate
CID 101154575
methyl 3-[(1-phenylbenzimidazol-2-yl)amino]benzoate
CID 141343666
methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
CID 4073777
2-(2,6-difluoroanilino)-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 67229775
2-[3-[hydroxy(methoxy)methyl]anilino]-3-(2-methoxyethyl)-6-(trifluoromethyl)benzimidazole-5-carbonitrile
CID 134459888
3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]benzamide
CID 91821556
methyl 3-[[6-(3-methoxypropylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate
CID 109365289
ethyl 2-[(3-methoxycarbonylphenyl)methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 46101542
methyl 3-[[6-(4-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878840

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-isocyano-1-(2-methoxyethyl)-5-methylbenzimidazol-2-yl]amino]benzoate?
The IUPAC name of methyl 3-[[6-isocyano-1-(2-methoxyethyl)-5-methylbenzimidazol-2-yl]amino]benzoate (CID 160774513) is methyl 3-[[6-isocyano-1-(2-methoxyethyl)-5-methylbenzimidazol-2-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[6-isocyano-1-(2-methoxyethyl)-5-methylbenzimidazol-2-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[6-isocyano-1-(2-methoxyethyl)-5-methylbenzimidazol-2-yl]amino]benzoate is [C-]#[N+]c1cc2c(cc1C)nc(Nc1cccc(C(=O)OC)c1)n2CCOC.
What is the InChIKey of methyl 3-[[6-isocyano-1-(2-methoxyethyl)-5-methylbenzimidazol-2-yl]amino]benzoate?
The InChIKey is JMVKPEALALZWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-13-10-17-18(12-16(13)21-2)24(8-9-26-3)20(23-17)22-15-7-5-6-14(11-15)19(25)27-4/h5-7,10-12H,8-9H2,1,3-4H3,(H,22,23).
What are the key properties of methyl 3-[[6-isocyano-1-(2-methoxyethyl)-5-methylbenzimidazol-2-yl]amino]benzoate?
methyl 3-[[6-isocyano-1-(2-methoxyethyl)-5-methylbenzimidazol-2-yl]amino]benzoate has a molecular weight of 364.41 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-isocyano-1-(2-methoxyethyl)-5-methylbenzimidazol-2-yl]amino]benzoate is sourced from PubChem (CID 160774513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).