2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide

C21H37IN6O — CID 111930442

About 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide

2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111930442) has the molecular formula C21H37IN6O and a molecular weight of 516.47 g/mol. Its IUPAC name is 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
• PubChem CID: 111930442
• Molecular Formula: C21H37IN6O
• Molecular Weight: 516.47 g/mol
• Exact Mass: 516.21
• IUPAC Name: 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccc(N2CCCC2)nc1)NCC(C(C)C)N1CCOCC1.I
• InChI: InChI=1S/C21H36N6O.HI/c1-17(2)19(26-10-12-28-13-11-26)16-25-21(22-3)24-15-18-6-7-20(23-14-18)27-8-4-5-9-27;/h6-7,14,17,19H,4-5,8-13,15-16H2,1-3H3,(H2,22,24,25);1H
• InChIKey: QFBBSQMSBKCTQF-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 65.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.47
LogP ≤ 5	2.32
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 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111930442) is 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(N2CCCC2)nc1)NCC(C(C)C)N1CCOCC1.I.

What is the InChIKey of 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide?

The InChIKey is QFBBSQMSBKCTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N6O.HI/c1-17(2)19(26-10-12-28-13-11-26)16-25-21(22-3)24-15-18-6-7-20(23-14-18)27-8-4-5-9-27;/h6-7,14,17,19H,4-5,8-13,15-16H2,1-3H3,(H2,22,24,25);1H.

What are the key properties of 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide?

2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 516.47 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111930442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).