1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide

C23H42IN5O2 — CID 111261614

About 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide

1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111261614) has the molecular formula C23H42IN5O2 and a molecular weight of 547.53 g/mol. Its IUPAC name is 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111261614
• Molecular Formula: C23H42IN5O2
• Molecular Weight: 547.53 g/mol
• Exact Mass: 547.24
• IUPAC Name: 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
• SMILES: CCN(CC)CCOc1ccc(CN/C(=N/C)NCC2CCCN2CC)cc1OC.I
• InChI: InChI=1S/C23H41N5O2.HI/c1-6-27(7-2)14-15-30-21-12-11-19(16-22(21)29-5)17-25-23(24-4)26-18-20-10-9-13-28(20)8-3;/h11-12,16,20H,6-10,13-15,17-18H2,1-5H3,(H2,24,25,26);1H
• InChIKey: GHMRRVIGTPRKPK-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 61.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.53
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
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 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide (CID 111261614) is 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide is CCN(CC)CCOc1ccc(CN/C(=N/C)NCC2CCCN2CC)cc1OC.I.

What is the InChIKey of 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide?

The InChIKey is GHMRRVIGTPRKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N5O2.HI/c1-6-27(7-2)14-15-30-21-12-11-19(16-22(21)29-5)17-25-23(24-4)26-18-20-10-9-13-28(20)8-3;/h11-12,16,20H,6-10,13-15,17-18H2,1-5H3,(H2,24,25,26);1H.

What are the key properties of 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide?

1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 547.53 g/mol, XLogP of 3.18, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111261614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).