1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide

C22H38IN5O — CID 111691721

About 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide

1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide (PubChem CID 111691721) has the molecular formula C22H38IN5O and a molecular weight of 515.48 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111691721
• Molecular Formula: C22H38IN5O
• Molecular Weight: 515.48 g/mol
• Exact Mass: 515.21
• IUPAC Name: 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCCN(C(C)C)C(C)C)NCC(=O)N1CCCc2ccccc21.I
• InChI: InChI=1S/C22H37N5O.HI/c1-17(2)26(18(3)4)15-9-13-24-22(23-5)25-16-21(28)27-14-8-11-19-10-6-7-12-20(19)27;/h6-7,10,12,17-18H,8-9,11,13-16H2,1-5H3,(H2,23,24,25);1H
• InChIKey: VWNKRAHJRVUVQY-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.48
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide (CID 111691721) is 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCN(C(C)C)C(C)C)NCC(=O)N1CCCc2ccccc21.I.

What is the InChIKey of 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide?

The InChIKey is VWNKRAHJRVUVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O.HI/c1-17(2)26(18(3)4)15-9-13-24-22(23-5)25-16-21(28)27-14-8-11-19-10-6-7-12-20(19)27;/h6-7,10,12,17-18H,8-9,11,13-16H2,1-5H3,(H2,23,24,25);1H.

What are the key properties of 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide?

1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide has a molecular weight of 515.48 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111691721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).