2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide

C23H31IN4O — CID 111721600

About 2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide

2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide (PubChem CID 111721600) has the molecular formula C23H31IN4O and a molecular weight of 506.43 g/mol. Its IUPAC name is 2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
• PubChem CID: 111721600
• Molecular Formula: C23H31IN4O
• Molecular Weight: 506.43 g/mol
• Exact Mass: 506.15
• IUPAC Name: 2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
• SMILES: COc1cccc(N2CCC(C/N=C(\N)Nc3cccc4c3CCCC4)C2)c1.I
• InChI: InChI=1S/C23H30N4O.HI/c1-28-20-9-5-8-19(14-20)27-13-12-17(16-27)15-25-23(24)26-22-11-4-7-18-6-2-3-10-21(18)22;/h4-5,7-9,11,14,17H,2-3,6,10,12-13,15-16H2,1H3,(H3,24,25,26);1H
• InChIKey: PASPRTYZHRYKSS-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 62.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.43
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide?

The IUPAC name of 2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide (CID 111721600) is 2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide.

What is the SMILES notation for 2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide?

The canonical SMILES for 2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide is COc1cccc(N2CCC(C/N=C(\N)Nc3cccc4c3CCCC4)C2)c1.I.

What is the InChIKey of 2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide?

The InChIKey is PASPRTYZHRYKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O.HI/c1-28-20-9-5-8-19(14-20)27-13-12-17(16-27)15-25-23(24)26-22-11-4-7-18-6-2-3-10-21(18)22;/h4-5,7-9,11,14,17H,2-3,6,10,12-13,15-16H2,1H3,(H3,24,25,26);1H.

What are the key properties of 2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide?

2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide has a molecular weight of 506.43 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide is sourced from PubChem (CID 111721600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).