methyl 2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)-methylamino]benzoate

C22H18N4O2 — CID 3819362

IUPACmethyl 2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)c1cc(C)c(C#N)c2nc3ccccc3n12
InChIInChI=1S/C22H18N4O2/c1-14-12-20(25(2)18-10-6-4-8-15(18)22(27)28-3)26-19-11-7-5-9-17(19)24-21(26)16(14)13-23/h4-12H,1-3H3
InChIKeyJVELOXMVBPTJCX-UHFFFAOYSA-N
MW370.41 g/mol
LogP4.22
Rot. Bonds3

About methyl 2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)-methylamino]benzoate

methyl 2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)-methylamino]benzoate (PubChem CID 3819362) has the molecular formula C22H18N4O2 and a molecular weight of 370.41 g/mol. Its IUPAC name is methyl 2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)-methylamino]benzoate
PubChem CID3819362
Molecular FormulaC22H18N4O2
Molecular Weight370.41 g/mol
Exact Mass370.14
IUPAC Namemethyl 2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)c1cc(C)c(C#N)c2nc3ccccc3n12
InChIInChI=1S/C22H18N4O2/c1-14-12-20(25(2)18-10-6-4-8-15(18)22(27)28-3)26-19-11-7-5-9-17(19)24-21(26)16(14)13-23/h4-12H,1-3H3
InChIKeyJVELOXMVBPTJCX-UHFFFAOYSA-N
XLogP4.22
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)-methylamino]benzoate with MolForge

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Related Compounds

2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)-methylamino]-N-propylacetamide
CID 24632798
1-[2-(dimethylamino)ethyl-methylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 133356127
1-[bis(2-hydroxyethyl)amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 4157319
(2R)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-methoxypropanamide
CID 94034200
2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 40633544
1-iodo-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 88919839
N-butyl-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-methylacetamide
CID 112795701
1-(2-hydroxyanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 950637
1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7487982
ethyl 4-cyano-1-phenylpyrido[1,2-a]benzimidazole-3-carboxylate
CID 122225994
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide
CID 4852661
3-methyl-1-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 60590805

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)-methylamino]benzoate?
The IUPAC name of methyl 2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)-methylamino]benzoate (CID 3819362) is methyl 2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)-methylamino]benzoate.
What is the SMILES notation for methyl 2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)-methylamino]benzoate?
The canonical SMILES for methyl 2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)-methylamino]benzoate is COC(=O)c1ccccc1N(C)c1cc(C)c(C#N)c2nc3ccccc3n12.
What is the InChIKey of methyl 2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)-methylamino]benzoate?
The InChIKey is JVELOXMVBPTJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2/c1-14-12-20(25(2)18-10-6-4-8-15(18)22(27)28-3)26-19-11-7-5-9-17(19)24-21(26)16(14)13-23/h4-12H,1-3H3.
What are the key properties of methyl 2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)-methylamino]benzoate?
methyl 2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)-methylamino]benzoate has a molecular weight of 370.41 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)-methylamino]benzoate is sourced from PubChem (CID 3819362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).