1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide

C22H31IN4O3 — CID 111985468

About 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide

1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111985468) has the molecular formula C22H31IN4O3 and a molecular weight of 526.42 g/mol. Its IUPAC name is 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111985468
• Molecular Formula: C22H31IN4O3
• Molecular Weight: 526.42 g/mol
• Exact Mass: 526.14
• IUPAC Name: 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(O)cc1)NC1CCN(c2cc(OC)cc(OC)c2)C1.I
• InChI: InChI=1S/C22H30N4O3.HI/c1-4-23-22(24-14-16-5-7-19(27)8-6-16)25-17-9-10-26(15-17)18-11-20(28-2)13-21(12-18)29-3;/h5-8,11-13,17,27H,4,9-10,14-15H2,1-3H3,(H2,23,24,25);1H
• InChIKey: LRUCLYJNQIJKFP-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 78.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.42
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
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-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide (CID 111985468) is 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(O)cc1)NC1CCN(c2cc(OC)cc(OC)c2)C1.I.

What is the InChIKey of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide?

The InChIKey is LRUCLYJNQIJKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3.HI/c1-4-23-22(24-14-16-5-7-19(27)8-6-16)25-17-9-10-26(15-17)18-11-20(28-2)13-21(12-18)29-3;/h5-8,11-13,17,27H,4,9-10,14-15H2,1-3H3,(H2,23,24,25);1H.

What are the key properties of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide?

1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 526.42 g/mol, XLogP of 3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111985468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).