3-methyl-N-[2-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide

C23H30IN5O — CID 111974109

About 3-methyl-N-[2-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide

3-methyl-N-[2-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111974109) has the molecular formula C23H30IN5O and a molecular weight of 519.43 g/mol. Its IUPAC name is 3-methyl-N-[2-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: 3-methyl-N-[2-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
• PubChem CID: 111974109
• Molecular Formula: C23H30IN5O
• Molecular Weight: 519.43 g/mol
• Exact Mass: 519.15
• IUPAC Name: 3-methyl-N-[2-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
• SMILES: C/N=C(\NCCNC(=O)c1cccc(C)c1)NCCc1c[nH]c2cc(C)ccc12.I
• InChI: InChI=1S/C23H29N5O.HI/c1-16-5-4-6-18(13-16)22(29)25-11-12-27-23(24-3)26-10-9-19-15-28-21-14-17(2)7-8-20(19)21;/h4-8,13-15,28H,9-12H2,1-3H3,(H,25,29)(H2,24,26,27);1H
• InChIKey: AYPTVKQKDDZERS-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 81.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.43
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-methyl-N-[2-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?

The IUPAC name of 3-methyl-N-[2-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111974109) is 3-methyl-N-[2-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

What is the SMILES notation for 3-methyl-N-[2-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?

The canonical SMILES for 3-methyl-N-[2-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is C/N=C(\NCCNC(=O)c1cccc(C)c1)NCCc1c[nH]c2cc(C)ccc12.I.

What is the InChIKey of 3-methyl-N-[2-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?

The InChIKey is AYPTVKQKDDZERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O.HI/c1-16-5-4-6-18(13-16)22(29)25-11-12-27-23(24-3)26-10-9-19-15-28-21-14-17(2)7-8-20(19)21;/h4-8,13-15,28H,9-12H2,1-3H3,(H,25,29)(H2,24,26,27);1H.

What are the key properties of 3-methyl-N-[2-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?

3-methyl-N-[2-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 519.43 g/mol, XLogP of 3.54, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[2-[[N'-methyl-N-[2-(6-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111974109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).