1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide

C21H39IN6O — CID 111369988

About 1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide

1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide (PubChem CID 111369988) has the molecular formula C21H39IN6O and a molecular weight of 518.49 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
• PubChem CID: 111369988
• Molecular Formula: C21H39IN6O
• Molecular Weight: 518.49 g/mol
• Exact Mass: 518.22
• IUPAC Name: 1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1CN(CC(C)C)CCO1)NCCCCNc1ccccn1.I
• InChI: InChI=1S/C21H38N6O.HI/c1-4-22-21(25-12-8-7-11-24-20-9-5-6-10-23-20)26-15-19-17-27(13-14-28-19)16-18(2)3;/h5-6,9-10,18-19H,4,7-8,11-17H2,1-3H3,(H,23,24)(H2,22,25,26);1H
• InChIKey: VRMGOSJBQDOPPS-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 73.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.49
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide (CID 111369988) is 1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide is CCN/C(=N\CC1CN(CC(C)C)CCO1)NCCCCNc1ccccn1.I.

What is the InChIKey of 1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide?

The InChIKey is VRMGOSJBQDOPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N6O.HI/c1-4-22-21(25-12-8-7-11-24-20-9-5-6-10-23-20)26-15-19-17-27(13-14-28-19)16-18(2)3;/h5-6,9-10,18-19H,4,7-8,11-17H2,1-3H3,(H,23,24)(H2,22,25,26);1H.

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

1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide has a molecular weight of 518.49 g/mol, XLogP of 2.80, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111369988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).