2-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C21H35ClIN5O — CID 109385476

About 2-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

2-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109385476) has the molecular formula C21H35ClIN5O and a molecular weight of 535.90 g/mol. Its IUPAC name is 2-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
• PubChem CID: 109385476
• Molecular Formula: C21H35ClIN5O
• Molecular Weight: 535.90 g/mol
• Exact Mass: 535.16
• IUPAC Name: 2-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1c(Cl)cccc1N1CCN(C)CC1)N(C)CC1CCOC1.I
• InChI: InChI=1S/C21H34ClN5O.HI/c1-4-23-21(26(3)15-17-8-13-28-16-17)24-14-18-19(22)6-5-7-20(18)27-11-9-25(2)10-12-27;/h5-7,17H,4,8-16H2,1-3H3,(H,23,24);1H
• InChIKey: FPTNVBUMKBRMPJ-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 43.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.90
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
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-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 2-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109385476) is 2-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 2-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1c(Cl)cccc1N1CCN(C)CC1)N(C)CC1CCOC1.I.

What is the InChIKey of 2-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?

The InChIKey is FPTNVBUMKBRMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34ClN5O.HI/c1-4-23-21(26(3)15-17-8-13-28-16-17)24-14-18-19(22)6-5-7-20(18)27-11-9-25(2)10-12-27;/h5-7,17H,4,8-16H2,1-3H3,(H,23,24);1H.

What are the key properties of 2-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?

2-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 535.90 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109385476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).