2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-imino-2-[methanimidoyl(2-methoxyethyl)amino]ethyl]benzimidazole-5-carboxylic acid

C34H36ClFN6O5 — CID 155326023

About 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-imino-2-[methanimidoyl(2-methoxyethyl)amino]ethyl]benzimidazole-5-carboxylic acid

2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-imino-2-[methanimidoyl(2-methoxyethyl)amino]ethyl]benzimidazole-5-carboxylic acid (PubChem CID 155326023) has the molecular formula C34H36ClFN6O5 and a molecular weight of 663.15 g/mol. Its IUPAC name is 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-imino-2-[methanimidoyl(2-methoxyethyl)amino]ethyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-imino-2-[methanimidoyl(2-methoxyethyl)amino]ethyl]benzimidazole-5-carboxylic acid
• PubChem CID: 155326023
• Molecular Formula: C34H36ClFN6O5
• Molecular Weight: 663.15 g/mol
• Exact Mass: 662.24
• IUPAC Name: 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-imino-2-[methanimidoyl(2-methoxyethyl)amino]ethyl]benzimidazole-5-carboxylic acid
• SMILES: [H]/N=C(/Cn1c(CN2CCC(c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)CC2)nc2ccc(C(=O)O)cc21)N(/C=N/[H])CCOC
• InChI: InChI=1S/C34H36ClFN6O5/c1-34(25-8-7-23(35)17-26(25)36)46-29-5-3-4-24(32(29)47-34)21-10-12-40(13-11-21)19-31-39-27-9-6-22(33(43)44)16-28(27)42(31)18-30(38)41(20-37)14-15-45-2/h3-9,16-17,20-21,37-38H,10-15,18-19H2,1-2H3,(H,43,44)/b37-20+,38-30-
• InChIKey: OKQOSCPTFIHWSR-DLGJWPAFSA-N
• XLogP: 6.08
• TPSA: 136.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.15
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-imino-2-[methanimidoyl(2-methoxyethyl)amino]ethyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-imino-2-[methanimidoyl(2-methoxyethyl)amino]ethyl]benzimidazole-5-carboxylic acid (CID 155326023) is 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-imino-2-[methanimidoyl(2-methoxyethyl)amino]ethyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-imino-2-[methanimidoyl(2-methoxyethyl)amino]ethyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-imino-2-[methanimidoyl(2-methoxyethyl)amino]ethyl]benzimidazole-5-carboxylic acid is [H]/N=C(/Cn1c(CN2CCC(c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)CC2)nc2ccc(C(=O)O)cc21)N(/C=N/[H])CCOC.

What is the InChIKey of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-imino-2-[methanimidoyl(2-methoxyethyl)amino]ethyl]benzimidazole-5-carboxylic acid?

The InChIKey is OKQOSCPTFIHWSR-DLGJWPAFSA-N. The full InChI is InChI=1S/C34H36ClFN6O5/c1-34(25-8-7-23(35)17-26(25)36)46-29-5-3-4-24(32(29)47-34)21-10-12-40(13-11-21)19-31-39-27-9-6-22(33(43)44)16-28(27)42(31)18-30(38)41(20-37)14-15-45-2/h3-9,16-17,20-21,37-38H,10-15,18-19H2,1-2H3,(H,43,44)/b37-20+,38-30-.

What are the key properties of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-imino-2-[methanimidoyl(2-methoxyethyl)amino]ethyl]benzimidazole-5-carboxylic acid?

2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-imino-2-[methanimidoyl(2-methoxyethyl)amino]ethyl]benzimidazole-5-carboxylic acid has a molecular weight of 663.15 g/mol, XLogP of 6.08, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-imino-2-[methanimidoyl(2-methoxyethyl)amino]ethyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 155326023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).