methyl 4-[[2-(2-pyridin-2-ylbenzimidazol-1-yl)acetyl]amino]benzoate

C22H18N4O3 — CID 30867689

IUPACmethyl 4-[[2-(2-pyridin-2-ylbenzimidazol-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2c(-c3ccccn3)nc3ccccc32)cc1
InChIInChI=1S/C22H18N4O3/c1-29-22(28)15-9-11-16(12-10-15)24-20(27)14-26-19-8-3-2-6-17(19)25-21(26)18-7-4-5-13-23-18/h2-13H,14H2,1H3,(H,24,27)
InChIKeyMNDRUDYKOBUCDN-UHFFFAOYSA-N
MW386.41 g/mol
LogP3.52
Rot. Bonds5

About methyl 4-[[2-(2-pyridin-2-ylbenzimidazol-1-yl)acetyl]amino]benzoate

methyl 4-[[2-(2-pyridin-2-ylbenzimidazol-1-yl)acetyl]amino]benzoate (PubChem CID 30867689) has the molecular formula C22H18N4O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is methyl 4-[[2-(2-pyridin-2-ylbenzimidazol-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(2-pyridin-2-ylbenzimidazol-1-yl)acetyl]amino]benzoate
PubChem CID30867689
Molecular FormulaC22H18N4O3
Molecular Weight386.41 g/mol
Exact Mass386.14
IUPAC Namemethyl 4-[[2-(2-pyridin-2-ylbenzimidazol-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2c(-c3ccccn3)nc3ccccc32)cc1
InChIInChI=1S/C22H18N4O3/c1-29-22(28)15-9-11-16(12-10-15)24-20(27)14-26-19-8-3-2-6-17(19)25-21(26)18-7-4-5-13-23-18/h2-13H,14H2,1H3,(H,24,27)
InChIKeyMNDRUDYKOBUCDN-UHFFFAOYSA-N
XLogP3.52
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-(2-pyridin-2-ylbenzimidazol-1-yl)acetyl]amino]benzoate with MolForge

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Related Compounds

Dabigatran Etexilate
CID 135565674
ethyl N-[(2-{[(4-{N'-[(hexyloxy)carbonyl]carbamimidoyl}phenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-pyridin-2-yl-beta-alaninate
CID 9578572
ethyl 3-(2-((4-(N-(hexyloxycarbonyl)carbamimidoyl)phenylamino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)propanoate
CID 6445226
Brd4770
CID 72193870
Dabigatran Ethyl Ester
CID 446804
ethyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 213023
ethyl 2-[4-(1-piperidyl)phenyl]-1H-benzimidazole-5-carboxylate
CID 126720627
Methyl 1-phenyl-1H-benzo[d]imidazole-5-carboxylate
CID 5328469
methyl 4-(6-(diisopentylcarbamoyl)-1-(3-(piperidin-1-yl)propyl)-1H-benzo[d]imidazol-2-ylamino)benzoate
CID 44432941
4-(5-Pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoic acid
CID 146315981
Methyl 4-(7-fluoro-6-pyridin-4-ylbenzimidazol-1-yl)benzoate
CID 146316027
4-[Ethyl-[4-(3-methylbenzimidazole-5-carbonyl)piperidine-1-carbonyl]amino]benzoic acid
CID 146627023

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2-pyridin-2-ylbenzimidazol-1-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(2-pyridin-2-ylbenzimidazol-1-yl)acetyl]amino]benzoate (CID 30867689) is methyl 4-[[2-(2-pyridin-2-ylbenzimidazol-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(2-pyridin-2-ylbenzimidazol-1-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(2-pyridin-2-ylbenzimidazol-1-yl)acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)Cn2c(-c3ccccn3)nc3ccccc32)cc1.
What is the InChIKey of methyl 4-[[2-(2-pyridin-2-ylbenzimidazol-1-yl)acetyl]amino]benzoate?
The InChIKey is MNDRUDYKOBUCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3/c1-29-22(28)15-9-11-16(12-10-15)24-20(27)14-26-19-8-3-2-6-17(19)25-21(26)18-7-4-5-13-23-18/h2-13H,14H2,1H3,(H,24,27).
What are the key properties of methyl 4-[[2-(2-pyridin-2-ylbenzimidazol-1-yl)acetyl]amino]benzoate?
methyl 4-[[2-(2-pyridin-2-ylbenzimidazol-1-yl)acetyl]amino]benzoate has a molecular weight of 386.41 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(2-pyridin-2-ylbenzimidazol-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 30867689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).