2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide

C22H40IN5O — CID 111931647

About 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide

2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide (PubChem CID 111931647) has the molecular formula C22H40IN5O and a molecular weight of 517.50 g/mol. Its IUPAC name is 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
• PubChem CID: 111931647
• Molecular Formula: C22H40IN5O
• Molecular Weight: 517.50 g/mol
• Exact Mass: 517.23
• IUPAC Name: 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(CN(C)C)c1)NCC(C(C)C)N1CCOCC1.I
• InChI: InChI=1S/C22H39N5O.HI/c1-6-23-22(24-15-19-8-7-9-20(14-19)17-26(4)5)25-16-21(18(2)3)27-10-12-28-13-11-27;/h7-9,14,18,21H,6,10-13,15-17H2,1-5H3,(H2,23,24,25);1H
• InChIKey: XVASVCVWUIILRV-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 52.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.50
LogP ≤ 5	2.78
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 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?

The IUPAC name of 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide (CID 111931647) is 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?

The canonical SMILES for 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccc(CN(C)C)c1)NCC(C(C)C)N1CCOCC1.I.

What is the InChIKey of 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?

The InChIKey is XVASVCVWUIILRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O.HI/c1-6-23-22(24-15-19-8-7-9-20(14-19)17-26(4)5)25-16-21(18(2)3)27-10-12-28-13-11-27;/h7-9,14,18,21H,6,10-13,15-17H2,1-5H3,(H2,23,24,25);1H.

What are the key properties of 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?

2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide has a molecular weight of 517.50 g/mol, XLogP of 2.78, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111931647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).