1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[2-(dimethylamino)-3-phenylpropyl]-2-methylguanidine;hydroiodide

C25H38IN5O2 — CID 111924534

About 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[2-(dimethylamino)-3-phenylpropyl]-2-methylguanidine;hydroiodide

1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[2-(dimethylamino)-3-phenylpropyl]-2-methylguanidine;hydroiodide (PubChem CID 111924534) has the molecular formula C25H38IN5O2 and a molecular weight of 567.52 g/mol. Its IUPAC name is 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[2-(dimethylamino)-3-phenylpropyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[2-(dimethylamino)-3-phenylpropyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111924534
• Molecular Formula: C25H38IN5O2
• Molecular Weight: 567.52 g/mol
• Exact Mass: 567.21
• IUPAC Name: 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[2-(dimethylamino)-3-phenylpropyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCC(Cc1ccccc1)N(C)C)NC1CCN(c2cc(OC)cc(OC)c2)C1.I
• InChI: InChI=1S/C25H37N5O2.HI/c1-26-25(27-17-22(29(2)3)13-19-9-7-6-8-10-19)28-20-11-12-30(18-20)21-14-23(31-4)16-24(15-21)32-5;/h6-10,14-16,20,22H,11-13,17-18H2,1-5H3,(H2,26,27,28);1H
• InChIKey: NHUWGPSIHDITMX-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 61.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.52
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
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-[2-(dimethylamino)-3-phenylpropyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[2-(dimethylamino)-3-phenylpropyl]-2-methylguanidine;hydroiodide (CID 111924534) is 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[2-(dimethylamino)-3-phenylpropyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[2-(dimethylamino)-3-phenylpropyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[2-(dimethylamino)-3-phenylpropyl]-2-methylguanidine;hydroiodide is C/N=C(\NCC(Cc1ccccc1)N(C)C)NC1CCN(c2cc(OC)cc(OC)c2)C1.I.

What is the InChIKey of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[2-(dimethylamino)-3-phenylpropyl]-2-methylguanidine;hydroiodide?

The InChIKey is NHUWGPSIHDITMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O2.HI/c1-26-25(27-17-22(29(2)3)13-19-9-7-6-8-10-19)28-20-11-12-30(18-20)21-14-23(31-4)16-24(15-21)32-5;/h6-10,14-16,20,22H,11-13,17-18H2,1-5H3,(H2,26,27,28);1H.

What are the key properties of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[2-(dimethylamino)-3-phenylpropyl]-2-methylguanidine;hydroiodide?

1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[2-(dimethylamino)-3-phenylpropyl]-2-methylguanidine;hydroiodide has a molecular weight of 567.52 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 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-[2-(dimethylamino)-3-phenylpropyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111924534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).