N-(2-amino-2-oxoethyl)-4-[[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

C21H26IN5O3 — CID 111949900

About N-(2-amino-2-oxoethyl)-4-[[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

N-(2-amino-2-oxoethyl)-4-[[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111949900) has the molecular formula C21H26IN5O3 and a molecular weight of 523.38 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-4-[[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: N-(2-amino-2-oxoethyl)-4-[[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
• PubChem CID: 111949900
• Molecular Formula: C21H26IN5O3
• Molecular Weight: 523.38 g/mol
• Exact Mass: 523.11
• IUPAC Name: N-(2-amino-2-oxoethyl)-4-[[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
• SMILES: C/N=C(\NCc1ccc(C(=O)NCC(N)=O)cc1)NCC1Cc2ccccc2O1.I
• InChI: InChI=1S/C21H25N5O3.HI/c1-23-21(26-12-17-10-16-4-2-3-5-18(16)29-17)25-11-14-6-8-15(9-7-14)20(28)24-13-19(22)27;/h2-9,17H,10-13H2,1H3,(H2,22,27)(H,24,28)(H2,23,25,26);1H
• InChIKey: QOZZBAOITRSCLD-UHFFFAOYSA-N
• XLogP: 1.19
• TPSA: 117.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.38
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?

The IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111949900) is N-(2-amino-2-oxoethyl)-4-[[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.

What is the SMILES notation for N-(2-amino-2-oxoethyl)-4-[[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?

The canonical SMILES for N-(2-amino-2-oxoethyl)-4-[[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(\NCc1ccc(C(=O)NCC(N)=O)cc1)NCC1Cc2ccccc2O1.I.

What is the InChIKey of N-(2-amino-2-oxoethyl)-4-[[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?

The InChIKey is QOZZBAOITRSCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3.HI/c1-23-21(26-12-17-10-16-4-2-3-5-18(16)29-17)25-11-14-6-8-15(9-7-14)20(28)24-13-19(22)27;/h2-9,17H,10-13H2,1H3,(H2,22,27)(H,24,28)(H2,23,25,26);1H.

What are the key properties of N-(2-amino-2-oxoethyl)-4-[[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?

N-(2-amino-2-oxoethyl)-4-[[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 523.38 g/mol, XLogP of 1.19, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-2-oxoethyl)-4-[[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111949900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).