N-ethyl-3-[[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

C22H31IN4O2 — CID 111389034

About N-ethyl-3-[[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

N-ethyl-3-[[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111389034) has the molecular formula C22H31IN4O2 and a molecular weight of 510.42 g/mol. Its IUPAC name is N-ethyl-3-[[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-3-[[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
• PubChem CID: 111389034
• Molecular Formula: C22H31IN4O2
• Molecular Weight: 510.42 g/mol
• Exact Mass: 510.15
• IUPAC Name: N-ethyl-3-[[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
• SMILES: CCNC(=O)c1cccc(CN/C(=N\C)NCCc2cc(C)ccc2OC)c1.I
• InChI: InChI=1S/C22H30N4O2.HI/c1-5-24-21(27)19-8-6-7-17(14-19)15-26-22(23-3)25-12-11-18-13-16(2)9-10-20(18)28-4;/h6-10,13-14H,5,11-12,15H2,1-4H3,(H,24,27)(H2,23,25,26);1H
• InChIKey: PFHYASXTAQUWTI-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 74.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.42
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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-ethyl-3-[[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?

The IUPAC name of N-ethyl-3-[[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111389034) is N-ethyl-3-[[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.

What is the SMILES notation for N-ethyl-3-[[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?

The canonical SMILES for N-ethyl-3-[[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is CCNC(=O)c1cccc(CN/C(=N\C)NCCc2cc(C)ccc2OC)c1.I.

What is the InChIKey of N-ethyl-3-[[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?

The InChIKey is PFHYASXTAQUWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2.HI/c1-5-24-21(27)19-8-6-7-17(14-19)15-26-22(23-3)25-12-11-18-13-16(2)9-10-20(18)28-4;/h6-10,13-14H,5,11-12,15H2,1-4H3,(H,24,27)(H2,23,25,26);1H.

What are the key properties of N-ethyl-3-[[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?

N-ethyl-3-[[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 510.42 g/mol, XLogP of 3.28, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-3-[[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111389034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).