1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide

C23H40IN5O3 — CID 111312819

About 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide

1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide (PubChem CID 111312819) has the molecular formula C23H40IN5O3 and a molecular weight of 561.51 g/mol. Its IUPAC name is 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111312819
• Molecular Formula: C23H40IN5O3
• Molecular Weight: 561.51 g/mol
• Exact Mass: 561.22
• IUPAC Name: 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCC(C1CC1)N(C)C)NCC(c1ccc(OC)c(OC)c1)N1CCOCC1.I
• InChI: InChI=1S/C23H39N5O3.HI/c1-24-23(25-15-19(27(2)3)17-6-7-17)26-16-20(28-10-12-31-13-11-28)18-8-9-21(29-4)22(14-18)30-5;/h8-9,14,17,19-20H,6-7,10-13,15-16H2,1-5H3,(H2,24,25,26);1H
• InChIKey: UBUNVELNUIUAHA-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 70.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.51
LogP ≤ 5	2.20
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-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide (CID 111312819) is 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCC(C1CC1)N(C)C)NCC(c1ccc(OC)c(OC)c1)N1CCOCC1.I.

What is the InChIKey of 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide?

The InChIKey is UBUNVELNUIUAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O3.HI/c1-24-23(25-15-19(27(2)3)17-6-7-17)26-16-20(28-10-12-31-13-11-28)18-8-9-21(29-4)22(14-18)30-5;/h8-9,14,17,19-20H,6-7,10-13,15-16H2,1-5H3,(H2,24,25,26);1H.

What are the key properties of 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide?

1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide has a molecular weight of 561.51 g/mol, XLogP of 2.20, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111312819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).