1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide

C22H38IN5O — CID 111346962

About 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide

1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (PubChem CID 111346962) has the molecular formula C22H38IN5O and a molecular weight of 515.48 g/mol. Its IUPAC name is 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111346962
• Molecular Formula: C22H38IN5O
• Molecular Weight: 515.48 g/mol
• Exact Mass: 515.21
• IUPAC Name: 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCC(C1CC1)N(C)C)NCC(c1cccc(OC)c1)N1CCCC1.I
• InChI: InChI=1S/C22H37N5O.HI/c1-23-22(24-15-20(26(2)3)17-10-11-17)25-16-21(27-12-5-6-13-27)18-8-7-9-19(14-18)28-4;/h7-9,14,17,20-21H,5-6,10-13,15-16H2,1-4H3,(H2,23,24,25);1H
• InChIKey: XPETXVSPABODTM-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 52.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.48
LogP ≤ 5	2.96
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-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (CID 111346962) is 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCC(C1CC1)N(C)C)NCC(c1cccc(OC)c1)N1CCCC1.I.

What is the InChIKey of 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The InChIKey is XPETXVSPABODTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O.HI/c1-23-22(24-15-20(26(2)3)17-10-11-17)25-16-21(27-12-5-6-13-27)18-8-7-9-19(14-18)28-4;/h7-9,14,17,20-21H,5-6,10-13,15-16H2,1-4H3,(H2,23,24,25);1H.

What are the key properties of 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide has a molecular weight of 515.48 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111346962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).