1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide

C23H31IN4O2 — CID 111027803

About 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide

1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide (PubChem CID 111027803) has the molecular formula C23H31IN4O2 and a molecular weight of 522.43 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
• PubChem CID: 111027803
• Molecular Formula: C23H31IN4O2
• Molecular Weight: 522.43 g/mol
• Exact Mass: 522.15
• IUPAC Name: 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
• SMILES: COc1ccc(C(C/N=C(\N)Nc2ccc3c(c2)CCC3)N2CCOCC2)cc1.I
• InChI: InChI=1S/C23H30N4O2.HI/c1-28-21-9-6-18(7-10-21)22(27-11-13-29-14-12-27)16-25-23(24)26-20-8-5-17-3-2-4-19(17)15-20;/h5-10,15,22H,2-4,11-14,16H2,1H3,(H3,24,25,26);1H
• InChIKey: QMPGETXKVGQUNT-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 72.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.43
LogP ≤ 5	3.60
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-(2,3-dihydro-1H-inden-5-yl)-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?

The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide (CID 111027803) is 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?

The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide is COc1ccc(C(C/N=C(\N)Nc2ccc3c(c2)CCC3)N2CCOCC2)cc1.I.

What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?

The InChIKey is QMPGETXKVGQUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2.HI/c1-28-21-9-6-18(7-10-21)22(27-11-13-29-14-12-27)16-25-23(24)26-20-8-5-17-3-2-4-19(17)15-20;/h5-10,15,22H,2-4,11-14,16H2,1H3,(H3,24,25,26);1H.

What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?

1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide has a molecular weight of 522.43 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111027803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).