2-[(4-cyanoanilino)methyl]-1-methyl-N-pyridin-2-ylbenzimidazole-5-carboxamide;ethyl propanoate

C27H28N6O3 — CID 175397825

IUPAC2-[(4-cyanoanilino)methyl]-1-methyl-N-pyridin-2-ylbenzimidazole-5-carboxamide;ethyl propanoate
SMILESCCOC(=O)CC.Cn1c(CNc2ccc(C#N)cc2)nc2cc(C(=O)Nc3ccccn3)ccc21
InChIInChI=1S/C22H18N6O.C5H10O2/c1-28-19-10-7-16(22(29)27-20-4-2-3-11-24-20)12-18(19)26-21(28)14-25-17-8-5-15(13-23)6-9-17;1-3-5(6)7-4-2/h2-12,25H,14H2,1H3,(H,24,27,29);3-4H2,1-2H3
InChIKeyXGMQXWKCKVZEPU-UHFFFAOYSA-N
MW484.56 g/mol
LogP4.66
Rot. Bonds7

About 2-[(4-cyanoanilino)methyl]-1-methyl-N-pyridin-2-ylbenzimidazole-5-carboxamide;ethyl propanoate

2-[(4-cyanoanilino)methyl]-1-methyl-N-pyridin-2-ylbenzimidazole-5-carboxamide;ethyl propanoate (PubChem CID 175397825) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is 2-[(4-cyanoanilino)methyl]-1-methyl-N-pyridin-2-ylbenzimidazole-5-carboxamide;ethyl propanoate.

Molecular Properties

Compound Name2-[(4-cyanoanilino)methyl]-1-methyl-N-pyridin-2-ylbenzimidazole-5-carboxamide;ethyl propanoate
PubChem CID175397825
Molecular FormulaC27H28N6O3
Molecular Weight484.56 g/mol
Exact Mass484.22
IUPAC Name2-[(4-cyanoanilino)methyl]-1-methyl-N-pyridin-2-ylbenzimidazole-5-carboxamide;ethyl propanoate
SMILESCCOC(=O)CC.Cn1c(CNc2ccc(C#N)cc2)nc2cc(C(=O)Nc3ccccn3)ccc21
InChIInChI=1S/C22H18N6O.C5H10O2/c1-28-19-10-7-16(22(29)27-20-4-2-3-11-24-20)12-18(19)26-21(28)14-25-17-8-5-15(13-23)6-9-17;1-3-5(6)7-4-2/h2-12,25H,14H2,1H3,(H,24,27,29);3-4H2,1-2H3
InChIKeyXGMQXWKCKVZEPU-UHFFFAOYSA-N
XLogP4.66
TPSA121.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 3-[[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate
CID 118041670
ethyl 3-[[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrobromide
CID 24999987
4-[[1-methyl-5-(1-methylcyclopentanecarbonyl)benzimidazol-2-yl]methylamino]benzonitrile
CID 57478917
ethyl 3-[[2-[[4-[(E)-N'-hydroxycarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 10031681
ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]pentanoate
CID 137497501
ethyl 3-[[2-[(2-cyanoanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 123420300
ethyl 2-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]acetate;hydrochloride
CID 18412300
ethyl 3-[[2-[(4-methanimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 139572925
ethyl 3-[[2-[(4-methanehydrazonoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrochloride
CID 77174694
ethyl 3-[[2-[[4-[4-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 169437892
ethyl 3-[[2-[[4-(N'-acetylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 58510222
ethyl 3-[[2-[[4-[(Z)-N'-methoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 10347703

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanoanilino)methyl]-1-methyl-N-pyridin-2-ylbenzimidazole-5-carboxamide;ethyl propanoate?
The IUPAC name of 2-[(4-cyanoanilino)methyl]-1-methyl-N-pyridin-2-ylbenzimidazole-5-carboxamide;ethyl propanoate (CID 175397825) is 2-[(4-cyanoanilino)methyl]-1-methyl-N-pyridin-2-ylbenzimidazole-5-carboxamide;ethyl propanoate.
What is the SMILES notation for 2-[(4-cyanoanilino)methyl]-1-methyl-N-pyridin-2-ylbenzimidazole-5-carboxamide;ethyl propanoate?
The canonical SMILES for 2-[(4-cyanoanilino)methyl]-1-methyl-N-pyridin-2-ylbenzimidazole-5-carboxamide;ethyl propanoate is CCOC(=O)CC.Cn1c(CNc2ccc(C#N)cc2)nc2cc(C(=O)Nc3ccccn3)ccc21.
What is the InChIKey of 2-[(4-cyanoanilino)methyl]-1-methyl-N-pyridin-2-ylbenzimidazole-5-carboxamide;ethyl propanoate?
The InChIKey is XGMQXWKCKVZEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O.C5H10O2/c1-28-19-10-7-16(22(29)27-20-4-2-3-11-24-20)12-18(19)26-21(28)14-25-17-8-5-15(13-23)6-9-17;1-3-5(6)7-4-2/h2-12,25H,14H2,1H3,(H,24,27,29);3-4H2,1-2H3.
What are the key properties of 2-[(4-cyanoanilino)methyl]-1-methyl-N-pyridin-2-ylbenzimidazole-5-carboxamide;ethyl propanoate?
2-[(4-cyanoanilino)methyl]-1-methyl-N-pyridin-2-ylbenzimidazole-5-carboxamide;ethyl propanoate has a molecular weight of 484.56 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanoanilino)methyl]-1-methyl-N-pyridin-2-ylbenzimidazole-5-carboxamide;ethyl propanoate is sourced from PubChem (CID 175397825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).