2-[N-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]acetic acid;hydrochloride

C26H26ClN5O4 — CID 70094276

About 2-[N-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]acetic acid;hydrochloride

2-[N-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]acetic acid;hydrochloride (PubChem CID 70094276) has the molecular formula C26H26ClN5O4 and a molecular weight of 507.98 g/mol. Its IUPAC name is 2-[N-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]acetic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[N-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]acetic acid;hydrochloride
• PubChem CID: 70094276
• Molecular Formula: C26H26ClN5O4
• Molecular Weight: 507.98 g/mol
• Exact Mass: 507.17
• IUPAC Name: 2-[N-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]acetic acid;hydrochloride
• SMILES: Cl.[H]/N=C(\N)c1ccc(CCc2nc3c(C)c(OC(=O)N(CC(=O)O)c4ccccc4)ccc3[nH]2)cc1
• InChI: InChI=1S/C26H25N5O4.ClH/c1-16-21(35-26(34)31(15-23(32)33)19-5-3-2-4-6-19)13-12-20-24(16)30-22(29-20)14-9-17-7-10-18(11-8-17)25(27)28;/h2-8,10-13H,9,14-15H2,1H3,(H3,27,28)(H,29,30)(H,32,33);1H
• InChIKey: HKJLFDASNZTQBV-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 145.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.98
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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-[N-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]acetic acid;hydrochloride?

The IUPAC name of 2-[N-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]acetic acid;hydrochloride (CID 70094276) is 2-[N-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]acetic acid;hydrochloride.

What is the SMILES notation for 2-[N-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]acetic acid;hydrochloride?

The canonical SMILES for 2-[N-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]acetic acid;hydrochloride is Cl.[H]/N=C(\N)c1ccc(CCc2nc3c(C)c(OC(=O)N(CC(=O)O)c4ccccc4)ccc3[nH]2)cc1.

What is the InChIKey of 2-[N-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]acetic acid;hydrochloride?

The InChIKey is HKJLFDASNZTQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4.ClH/c1-16-21(35-26(34)31(15-23(32)33)19-5-3-2-4-6-19)13-12-20-24(16)30-22(29-20)14-9-17-7-10-18(11-8-17)25(27)28;/h2-8,10-13H,9,14-15H2,1H3,(H3,27,28)(H,29,30)(H,32,33);1H.

What are the key properties of 2-[N-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]acetic acid;hydrochloride?

2-[N-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]acetic acid;hydrochloride has a molecular weight of 507.98 g/mol, XLogP of 4.45, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]acetic acid;hydrochloride is sourced from PubChem (CID 70094276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).