2-(cyclopropylmethyl)-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide

C19H31IN6O — CID 111868023

About 2-(cyclopropylmethyl)-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide

2-(cyclopropylmethyl)-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111868023) has the molecular formula C19H31IN6O and a molecular weight of 486.40 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-(cyclopropylmethyl)-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111868023
• Molecular Formula: C19H31IN6O
• Molecular Weight: 486.40 g/mol
• Exact Mass: 486.16
• IUPAC Name: 2-(cyclopropylmethyl)-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1CC1)NCCC(=O)N1CCN(c2ccccn2)CC1.I
• InChI: InChI=1S/C19H30N6O.HI/c1-2-20-19(23-15-16-6-7-16)22-10-8-18(26)25-13-11-24(12-14-25)17-5-3-4-9-21-17;/h3-5,9,16H,2,6-8,10-15H2,1H3,(H2,20,22,23);1H
• InChIKey: BCNBHCDFNYXBEY-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 72.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.40
LogP ≤ 5	1.70
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-(cyclopropylmethyl)-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 2-(cyclopropylmethyl)-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111868023) is 2-(cyclopropylmethyl)-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 2-(cyclopropylmethyl)-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 2-(cyclopropylmethyl)-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC1CC1)NCCC(=O)N1CCN(c2ccccn2)CC1.I.

What is the InChIKey of 2-(cyclopropylmethyl)-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The InChIKey is BCNBHCDFNYXBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O.HI/c1-2-20-19(23-15-16-6-7-16)22-10-8-18(26)25-13-11-24(12-14-25)17-5-3-4-9-21-17;/h3-5,9,16H,2,6-8,10-15H2,1H3,(H2,20,22,23);1H.

What are the key properties of 2-(cyclopropylmethyl)-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

2-(cyclopropylmethyl)-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 486.40 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclopropylmethyl)-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111868023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).