1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide

C24H38IN5O3 — CID 111925288

About 1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide

1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide (PubChem CID 111925288) has the molecular formula C24H38IN5O3 and a molecular weight of 571.50 g/mol. Its IUPAC name is 1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
• PubChem CID: 111925288
• Molecular Formula: C24H38IN5O3
• Molecular Weight: 571.50 g/mol
• Exact Mass: 571.20
• IUPAC Name: 1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
• SMILES: CCN(CC)C(CN/C(=N\C)NC1CCN(c2cc(OC)cc(OC)c2)C1)c1ccco1.I
• InChI: InChI=1S/C24H37N5O3.HI/c1-6-28(7-2)22(23-9-8-12-32-23)16-26-24(25-3)27-18-10-11-29(17-18)19-13-20(30-4)15-21(14-19)31-5;/h8-9,12-15,18,22H,6-7,10-11,16-17H2,1-5H3,(H2,25,26,27);1H
• InChIKey: LTJKXLAYQFVTPC-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 74.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.50
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(diethylamino)-2-(furan-2-yl)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide (CID 111925288) is 1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide is CCN(CC)C(CN/C(=N\C)NC1CCN(c2cc(OC)cc(OC)c2)C1)c1ccco1.I.

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

The InChIKey is LTJKXLAYQFVTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O3.HI/c1-6-28(7-2)22(23-9-8-12-32-23)16-26-24(25-3)27-18-10-11-29(17-18)19-13-20(30-4)15-21(14-19)31-5;/h8-9,12-15,18,22H,6-7,10-11,16-17H2,1-5H3,(H2,25,26,27);1H.

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

1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide has a molecular weight of 571.50 g/mol, XLogP of 3.74, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111925288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).