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

C21H36IN5O2 — CID 111375164

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

N-[2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide (PubChem CID 111375164) has the molecular formula C21H36IN5O2 and a molecular weight of 517.46 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
• PubChem CID: 111375164
• Molecular Formula: C21H36IN5O2
• Molecular Weight: 517.46 g/mol
• Exact Mass: 517.19
• IUPAC Name: N-[2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1CN1CCOCC1)NCCNC(=O)C(C)C.I
• InChI: InChI=1S/C21H35N5O2.HI/c1-4-22-21(24-10-9-23-20(27)17(2)3)25-15-18-7-5-6-8-19(18)16-26-11-13-28-14-12-26;/h5-8,17H,4,9-16H2,1-3H3,(H,23,27)(H2,22,24,25);1H
• InChIKey: BSWVYJCRVIDWPR-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 77.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.46
LogP ≤ 5	1.96
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]-2-methylpropanamide;hydroiodide?

The IUPAC name of N-[2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide (CID 111375164) is N-[2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide.

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

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

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

The InChIKey is BSWVYJCRVIDWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2.HI/c1-4-22-21(24-10-9-23-20(27)17(2)3)25-15-18-7-5-6-8-19(18)16-26-11-13-28-14-12-26;/h5-8,17H,4,9-16H2,1-3H3,(H,23,27)(H2,22,24,25);1H.

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

N-[2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide has a molecular weight of 517.46 g/mol, XLogP of 1.96, 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]-2-methylpropanamide;hydroiodide is sourced from PubChem (CID 111375164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).