ethyl 4-[[1-(1H-benzimidazol-2-ylmethyl)pyridin-1-ium-4-carbonyl]amino]benzoate chloride

C23H21ClN4O3 — CID 2851091

IUPACethyl 4-[[1-(1H-benzimidazol-2-ylmethyl)pyridin-1-ium-4-carbonyl]amino]benzoate chloride
SMILESCCOC(=O)c1ccc(NC(=O)c2cc[n+](Cc3nc4ccccc4[nH]3)cc2)cc1.[Cl-]
InChIInChI=1S/C23H20N4O3.ClH/c1-2-30-23(29)17-7-9-18(10-8-17)24-22(28)16-11-13-27(14-12-16)15-21-25-19-5-3-4-6-20(19)26-21;/h3-14H,2,15H2,1H3,(H-,24,25,26,28,29);1H
InChIKeyFCUCUBORJLEPBE-UHFFFAOYSA-N
MW436.90 g/mol
LogP0.33
Rot. Bonds6

About ethyl 4-[[1-(1H-benzimidazol-2-ylmethyl)pyridin-1-ium-4-carbonyl]amino]benzoate chloride

ethyl 4-[[1-(1H-benzimidazol-2-ylmethyl)pyridin-1-ium-4-carbonyl]amino]benzoate chloride (PubChem CID 2851091) has the molecular formula C23H21ClN4O3 and a molecular weight of 436.90 g/mol. Its IUPAC name is ethyl 4-[[1-(1H-benzimidazol-2-ylmethyl)pyridin-1-ium-4-carbonyl]amino]benzoate chloride.

Molecular Properties

Compound Nameethyl 4-[[1-(1H-benzimidazol-2-ylmethyl)pyridin-1-ium-4-carbonyl]amino]benzoate chloride
PubChem CID2851091
Molecular FormulaC23H21ClN4O3
Molecular Weight436.90 g/mol
Exact Mass436.13
IUPAC Nameethyl 4-[[1-(1H-benzimidazol-2-ylmethyl)pyridin-1-ium-4-carbonyl]amino]benzoate chloride
SMILESCCOC(=O)c1ccc(NC(=O)c2cc[n+](Cc3nc4ccccc4[nH]3)cc2)cc1.[Cl-]
InChIInChI=1S/C23H20N4O3.ClH/c1-2-30-23(29)17-7-9-18(10-8-17)24-22(28)16-11-13-27(14-12-16)15-21-25-19-5-3-4-6-20(19)26-21;/h3-14H,2,15H2,1H3,(H-,24,25,26,28,29);1H
InChIKeyFCUCUBORJLEPBE-UHFFFAOYSA-N
XLogP0.33
TPSA87.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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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 2-[(ethylcarbamoyl)amino]-5-(pyridin-3-yl)-1H-1,3-benzodiazole-7-carboxylate
CID 9840840
methyl 4-(6-(diisopentylcarbamoyl)-1-(3-(piperidin-1-yl)propyl)-1H-benzo[d]imidazol-2-ylamino)benzoate
CID 44432941
5-[[[2-methyl-5-[[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylicacid,methylester
CID 68796885
(3,5,6-trimethylpyrazin-2-yl)methyl 3-[[2-[[4-(N-ethoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 137630364

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(1H-benzimidazol-2-ylmethyl)pyridin-1-ium-4-carbonyl]amino]benzoate chloride?
The IUPAC name of ethyl 4-[[1-(1H-benzimidazol-2-ylmethyl)pyridin-1-ium-4-carbonyl]amino]benzoate chloride (CID 2851091) is ethyl 4-[[1-(1H-benzimidazol-2-ylmethyl)pyridin-1-ium-4-carbonyl]amino]benzoate chloride.
What is the SMILES notation for ethyl 4-[[1-(1H-benzimidazol-2-ylmethyl)pyridin-1-ium-4-carbonyl]amino]benzoate chloride?
The canonical SMILES for ethyl 4-[[1-(1H-benzimidazol-2-ylmethyl)pyridin-1-ium-4-carbonyl]amino]benzoate chloride is CCOC(=O)c1ccc(NC(=O)c2cc[n+](Cc3nc4ccccc4[nH]3)cc2)cc1.[Cl-].
What is the InChIKey of ethyl 4-[[1-(1H-benzimidazol-2-ylmethyl)pyridin-1-ium-4-carbonyl]amino]benzoate chloride?
The InChIKey is FCUCUBORJLEPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3.ClH/c1-2-30-23(29)17-7-9-18(10-8-17)24-22(28)16-11-13-27(14-12-16)15-21-25-19-5-3-4-6-20(19)26-21;/h3-14H,2,15H2,1H3,(H-,24,25,26,28,29);1H.
What are the key properties of ethyl 4-[[1-(1H-benzimidazol-2-ylmethyl)pyridin-1-ium-4-carbonyl]amino]benzoate chloride?
ethyl 4-[[1-(1H-benzimidazol-2-ylmethyl)pyridin-1-ium-4-carbonyl]amino]benzoate chloride has a molecular weight of 436.90 g/mol, XLogP of 0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(1H-benzimidazol-2-ylmethyl)pyridin-1-ium-4-carbonyl]amino]benzoate chloride is sourced from PubChem (CID 2851091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).