2-methyl-1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C25H36IN5O — CID 111374812

About 2-methyl-1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111374812) has the molecular formula C25H36IN5O and a molecular weight of 549.50 g/mol. Its IUPAC name is 2-methyl-1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111374812
• Molecular Formula: C25H36IN5O
• Molecular Weight: 549.50 g/mol
• Exact Mass: 549.20
• IUPAC Name: 2-methyl-1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccc2c(c1)CCCN2C)NCc1ccccc1CN1CCOCC1.I
• InChI: InChI=1S/C25H35N5O.HI/c1-26-25(27-17-20-9-10-24-21(16-20)8-5-11-29(24)2)28-18-22-6-3-4-7-23(22)19-30-12-14-31-15-13-30;/h3-4,6-7,9-10,16H,5,8,11-15,17-19H2,1-2H3,(H2,26,27,28);1H
• InChIKey: JSZDNQRNBCIPDW-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 52.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.50
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111374812) is 2-methyl-1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc2c(c1)CCCN2C)NCc1ccccc1CN1CCOCC1.I.

What is the InChIKey of 2-methyl-1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is JSZDNQRNBCIPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O.HI/c1-26-25(27-17-20-9-10-24-21(16-20)8-5-11-29(24)2)28-18-22-6-3-4-7-23(22)19-30-12-14-31-15-13-30;/h3-4,6-7,9-10,16H,5,8,11-15,17-19H2,1-2H3,(H2,26,27,28);1H.

What are the key properties of 2-methyl-1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

2-methyl-1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 549.50 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111374812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).