1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide

C23H31IN4O2 — CID 111597665

About 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide

1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide (PubChem CID 111597665) has the molecular formula C23H31IN4O2 and a molecular weight of 522.43 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
• PubChem CID: 111597665
• Molecular Formula: C23H31IN4O2
• Molecular Weight: 522.43 g/mol
• Exact Mass: 522.15
• IUPAC Name: 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
• SMILES: COc1cccc(C(C/N=C(\N)NC2CCOc3ccccc32)N2CCCC2)c1.I
• InChI: InChI=1S/C23H30N4O2.HI/c1-28-18-8-6-7-17(15-18)21(27-12-4-5-13-27)16-25-23(24)26-20-11-14-29-22-10-3-2-9-19(20)22;/h2-3,6-10,15,20-21H,4-5,11-14,16H2,1H3,(H3,24,25,26);1H
• InChIKey: KAJPSWLUDNZOKK-UHFFFAOYSA-N
• XLogP: 3.88
• 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	3.88
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-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?

The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide (CID 111597665) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide is COc1cccc(C(C/N=C(\N)NC2CCOc3ccccc32)N2CCCC2)c1.I.

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

The InChIKey is KAJPSWLUDNZOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2.HI/c1-28-18-8-6-7-17(15-18)21(27-12-4-5-13-27)16-25-23(24)26-20-11-14-29-22-10-3-2-9-19(20)22;/h2-3,6-10,15,20-21H,4-5,11-14,16H2,1H3,(H3,24,25,26);1H.

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

1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide has a molecular weight of 522.43 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111597665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).