1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

C23H42IN5O — CID 111017070

About 1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111017070) has the molecular formula C23H42IN5O and a molecular weight of 531.53 g/mol. Its IUPAC name is 1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
• PubChem CID: 111017070
• Molecular Formula: C23H42IN5O
• Molecular Weight: 531.53 g/mol
• Exact Mass: 531.24
• IUPAC Name: 1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
• SMILES: CCCN1CCC(N/C(=N/C)NCc2ccc(OCCN(CC)CC)cc2)CC1.I
• InChI: InChI=1S/C23H41N5O.HI/c1-5-14-28-15-12-21(13-16-28)26-23(24-4)25-19-20-8-10-22(11-9-20)29-18-17-27(6-2)7-3;/h8-11,21H,5-7,12-19H2,1-4H3,(H2,24,25,26);1H
• InChIKey: HOMTYYIVXLNKRA-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 52.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.53
LogP ≤ 5	3.56
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 1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?

The IUPAC name of 1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (CID 111017070) is 1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.

What is the SMILES notation for 1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?

The canonical SMILES for 1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is CCCN1CCC(N/C(=N/C)NCc2ccc(OCCN(CC)CC)cc2)CC1.I.

What is the InChIKey of 1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?

The InChIKey is HOMTYYIVXLNKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N5O.HI/c1-5-14-28-15-12-21(13-16-28)26-23(24-4)25-19-20-8-10-22(11-9-20)29-18-17-27(6-2)7-3;/h8-11,21H,5-7,12-19H2,1-4H3,(H2,24,25,26);1H.

What are the key properties of 1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?

1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 531.53 g/mol, XLogP of 3.56, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111017070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).