1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C24H40IN5OS — CID 111394518

About 1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111394518) has the molecular formula C24H40IN5OS and a molecular weight of 573.59 g/mol. Its IUPAC name is 1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111394518
• Molecular Formula: C24H40IN5OS
• Molecular Weight: 573.59 g/mol
• Exact Mass: 573.20
• IUPAC Name: 1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(CN2CCCC2)cc1)NCC1(N2CCOCC2)CCSC1.I
• InChI: InChI=1S/C24H39N5OS.HI/c1-2-25-23(27-19-24(9-16-31-20-24)29-12-14-30-15-13-29)26-17-21-5-7-22(8-6-21)18-28-10-3-4-11-28;/h5-8H,2-4,9-20H2,1H3,(H2,25,26,27);1H
• InChIKey: NHAZQOFCIGTBSI-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 52.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.59
LogP ≤ 5	3.16
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 1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111394518) is 1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(CN2CCCC2)cc1)NCC1(N2CCOCC2)CCSC1.I.

What is the InChIKey of 1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is NHAZQOFCIGTBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5OS.HI/c1-2-25-23(27-19-24(9-16-31-20-24)29-12-14-30-15-13-29)26-17-21-5-7-22(8-6-21)18-28-10-3-4-11-28;/h5-8H,2-4,9-20H2,1H3,(H2,25,26,27);1H.

What are the key properties of 1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 573.59 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111394518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).