N-[2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide

C25H36IN5O2 — CID 111374654

About N-[2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide

N-[2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide (PubChem CID 111374654) has the molecular formula C25H36IN5O2 and a molecular weight of 565.50 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
• PubChem CID: 111374654
• Molecular Formula: C25H36IN5O2
• Molecular Weight: 565.50 g/mol
• Exact Mass: 565.19
• IUPAC Name: N-[2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1CN1CCOCC1)NCCNC(=O)c1cccc(C)c1.I
• InChI: InChI=1S/C25H35N5O2.HI/c1-3-26-25(28-12-11-27-24(31)21-10-6-7-20(2)17-21)29-18-22-8-4-5-9-23(22)19-30-13-15-32-16-14-30;/h4-10,17H,3,11-16,18-19H2,1-2H3,(H,27,31)(H2,26,28,29);1H
• InChIKey: DVYAKXKZMWWFTH-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 77.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.50
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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 N-[2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide?

The IUPAC name of N-[2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide (CID 111374654) is N-[2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide.

What is the SMILES notation for N-[2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide?

The canonical SMILES for N-[2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide is CCN/C(=N\Cc1ccccc1CN1CCOCC1)NCCNC(=O)c1cccc(C)c1.I.

What is the InChIKey of N-[2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide?

The InChIKey is DVYAKXKZMWWFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O2.HI/c1-3-26-25(28-12-11-27-24(31)21-10-6-7-20(2)17-21)29-18-22-8-4-5-9-23(22)19-30-13-15-32-16-14-30;/h4-10,17H,3,11-16,18-19H2,1-2H3,(H,27,31)(H2,26,28,29);1H.

What are the key properties of N-[2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide?

N-[2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide has a molecular weight of 565.50 g/mol, XLogP of 2.93, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide is sourced from PubChem (CID 111374654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).