1-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide

C24H33IN4O2 — CID 111089569

About 1-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide

1-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (PubChem CID 111089569) has the molecular formula C24H33IN4O2 and a molecular weight of 536.46 g/mol. Its IUPAC name is 1-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
• PubChem CID: 111089569
• Molecular Formula: C24H33IN4O2
• Molecular Weight: 536.46 g/mol
• Exact Mass: 536.16
• IUPAC Name: 1-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
• SMILES: C/N=C(\NCCN1CCOCC1)NCc1ccc(-c2ccc3c(c2)CCCO3)cc1.I
• InChI: InChI=1S/C24H32N4O2.HI/c1-25-24(26-10-11-28-12-15-29-16-13-28)27-18-19-4-6-20(7-5-19)21-8-9-23-22(17-21)3-2-14-30-23;/h4-9,17H,2-3,10-16,18H2,1H3,(H2,25,26,27);1H
• InChIKey: JXQWGQAHXCRGIW-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.46
LogP ≤ 5	3.29
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-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?

The IUPAC name of 1-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (CID 111089569) is 1-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is C/N=C(\NCCN1CCOCC1)NCc1ccc(-c2ccc3c(c2)CCCO3)cc1.I.

What is the InChIKey of 1-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?

The InChIKey is JXQWGQAHXCRGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2.HI/c1-25-24(26-10-11-28-12-15-29-16-13-28)27-18-19-4-6-20(7-5-19)21-8-9-23-22(17-21)3-2-14-30-23;/h4-9,17H,2-3,10-16,18H2,1H3,(H2,25,26,27);1H.

What are the key properties of 1-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?

1-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide has a molecular weight of 536.46 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111089569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).