N-benzyl-N-ethyl-2-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]acetamide;hydroiodide

C22H38IN5O2 — CID 111368736

About N-benzyl-N-ethyl-2-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]acetamide;hydroiodide

N-benzyl-N-ethyl-2-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111368736) has the molecular formula C22H38IN5O2 and a molecular weight of 531.48 g/mol. Its IUPAC name is N-benzyl-N-ethyl-2-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N-benzyl-N-ethyl-2-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
• PubChem CID: 111368736
• Molecular Formula: C22H38IN5O2
• Molecular Weight: 531.48 g/mol
• Exact Mass: 531.21
• IUPAC Name: N-benzyl-N-ethyl-2-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
• SMILES: CCN(Cc1ccccc1)C(=O)CN/C(=N\C)NCC1CN(CC(C)C)CCO1.I
• InChI: InChI=1S/C22H37N5O2.HI/c1-5-27(16-19-9-7-6-8-10-19)21(28)14-25-22(23-4)24-13-20-17-26(11-12-29-20)15-18(2)3;/h6-10,18,20H,5,11-17H2,1-4H3,(H2,23,24,25);1H
• InChIKey: JQRHOEOSKXRNFL-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 69.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.48
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	2
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-benzyl-N-ethyl-2-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?

The IUPAC name of N-benzyl-N-ethyl-2-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]acetamide;hydroiodide (CID 111368736) is N-benzyl-N-ethyl-2-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]acetamide;hydroiodide.

What is the SMILES notation for N-benzyl-N-ethyl-2-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?

The canonical SMILES for N-benzyl-N-ethyl-2-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]acetamide;hydroiodide is CCN(Cc1ccccc1)C(=O)CN/C(=N\C)NCC1CN(CC(C)C)CCO1.I.

What is the InChIKey of N-benzyl-N-ethyl-2-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?

The InChIKey is JQRHOEOSKXRNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O2.HI/c1-5-27(16-19-9-7-6-8-10-19)21(28)14-25-22(23-4)24-13-20-17-26(11-12-29-20)15-18(2)3;/h6-10,18,20H,5,11-17H2,1-4H3,(H2,23,24,25);1H.

What are the key properties of N-benzyl-N-ethyl-2-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?

N-benzyl-N-ethyl-2-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 531.48 g/mol, XLogP of 2.17, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-ethyl-2-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111368736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).