2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide

C22H38IN5O2 — CID 111369186

About 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide

2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111369186) has the molecular formula C22H38IN5O2 and a molecular weight of 531.48 g/mol. Its IUPAC name is 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111369186
• Molecular Formula: C22H38IN5O2
• Molecular Weight: 531.48 g/mol
• Exact Mass: 531.21
• IUPAC Name: 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(OCC2CC2)nc1)NCC1CN(CC(C)C)CCO1.I
• InChI: InChI=1S/C22H37N5O2.HI/c1-4-23-22(26-13-20-15-27(9-10-28-20)14-17(2)3)25-12-19-7-8-21(24-11-19)29-16-18-5-6-18;/h7-8,11,17-18,20H,4-6,9-10,12-16H2,1-3H3,(H2,23,25,26);1H
• InChIKey: BWVYHWZNLBGBBJ-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 71.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.48
LogP ≤ 5	2.90
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-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide (CID 111369186) is 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OCC2CC2)nc1)NCC1CN(CC(C)C)CCO1.I.

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

The InChIKey is BWVYHWZNLBGBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O2.HI/c1-4-23-22(26-13-20-15-27(9-10-28-20)14-17(2)3)25-12-19-7-8-21(24-11-19)29-16-18-5-6-18;/h7-8,11,17-18,20H,4-6,9-10,12-16H2,1-3H3,(H2,23,25,26);1H.

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

2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 531.48 g/mol, XLogP of 2.90, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111369186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).