N,N-diethyl-2-[[N-ethyl-N'-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide

C23H40IN5O3 — CID 111009462

About N,N-diethyl-2-[[N-ethyl-N'-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide

N,N-diethyl-2-[[N-ethyl-N'-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide (PubChem CID 111009462) has the molecular formula C23H40IN5O3 and a molecular weight of 561.51 g/mol. Its IUPAC name is N,N-diethyl-2-[[N-ethyl-N'-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N,N-diethyl-2-[[N-ethyl-N'-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
• PubChem CID: 111009462
• Molecular Formula: C23H40IN5O3
• Molecular Weight: 561.51 g/mol
• Exact Mass: 561.22
• IUPAC Name: N,N-diethyl-2-[[N-ethyl-N'-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(OCCN2CCOCC2)c1)N(C)CC(=O)N(CC)CC.I
• InChI: InChI=1S/C23H39N5O3.HI/c1-5-24-23(26(4)19-22(29)28(6-2)7-3)25-18-20-9-8-10-21(17-20)31-16-13-27-11-14-30-15-12-27;/h8-10,17H,5-7,11-16,18-19H2,1-4H3,(H,24,25);1H
• InChIKey: DXFWIHXLGCHCDM-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 69.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.51
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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,N-diethyl-2-[[N-ethyl-N'-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?

The IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide (CID 111009462) is N,N-diethyl-2-[[N-ethyl-N'-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide.

What is the SMILES notation for N,N-diethyl-2-[[N-ethyl-N'-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?

The canonical SMILES for N,N-diethyl-2-[[N-ethyl-N'-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide is CCN/C(=N\Cc1cccc(OCCN2CCOCC2)c1)N(C)CC(=O)N(CC)CC.I.

What is the InChIKey of N,N-diethyl-2-[[N-ethyl-N'-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?

The InChIKey is DXFWIHXLGCHCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O3.HI/c1-5-24-23(26(4)19-22(29)28(6-2)7-3)25-18-20-9-8-10-21(17-20)31-16-13-27-11-14-30-15-12-27;/h8-10,17H,5-7,11-16,18-19H2,1-4H3,(H,24,25);1H.

What are the key properties of N,N-diethyl-2-[[N-ethyl-N'-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?

N,N-diethyl-2-[[N-ethyl-N'-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide has a molecular weight of 561.51 g/mol, XLogP of 2.28, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-2-[[N-ethyl-N'-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide is sourced from PubChem (CID 111009462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).