3-[[N'-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide

C24H42IN5O2 — CID 111941780

About 3-[[N'-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide

3-[[N'-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide (PubChem CID 111941780) has the molecular formula C24H42IN5O2 and a molecular weight of 559.54 g/mol. Its IUPAC name is 3-[[N'-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide.

Molecular Properties

• Compound Name: 3-[[N'-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
• PubChem CID: 111941780
• Molecular Formula: C24H42IN5O2
• Molecular Weight: 559.54 g/mol
• Exact Mass: 559.24
• IUPAC Name: 3-[[N'-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(CN2CC(C)OC(C)C2)cc1)NCCC(=O)N(CC)CC.I
• InChI: InChI=1S/C24H41N5O2.HI/c1-6-25-24(26-14-13-23(30)29(7-2)8-3)27-15-21-9-11-22(12-10-21)18-28-16-19(4)31-20(5)17-28;/h9-12,19-20H,6-8,13-18H2,1-5H3,(H2,25,26,27);1H
• InChIKey: NQDCJWBDQPSVPI-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 69.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.54
LogP ≤ 5	3.23
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 3-[[N'-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide?

The IUPAC name of 3-[[N'-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide (CID 111941780) is 3-[[N'-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide.

What is the SMILES notation for 3-[[N'-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide?

The canonical SMILES for 3-[[N'-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide is CCN/C(=N\Cc1ccc(CN2CC(C)OC(C)C2)cc1)NCCC(=O)N(CC)CC.I.

What is the InChIKey of 3-[[N'-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide?

The InChIKey is NQDCJWBDQPSVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5O2.HI/c1-6-25-24(26-14-13-23(30)29(7-2)8-3)27-15-21-9-11-22(12-10-21)18-28-16-19(4)31-20(5)17-28;/h9-12,19-20H,6-8,13-18H2,1-5H3,(H2,25,26,27);1H.

What are the key properties of 3-[[N'-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide?

3-[[N'-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide has a molecular weight of 559.54 g/mol, XLogP of 3.23, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[N'-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide is sourced from PubChem (CID 111941780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).