1-(3-chloro-4-methoxyphenyl)-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

C22H31ClIN5O — CID 111053502

About 1-(3-chloro-4-methoxyphenyl)-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

1-(3-chloro-4-methoxyphenyl)-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111053502) has the molecular formula C22H31ClIN5O and a molecular weight of 543.88 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3-chloro-4-methoxyphenyl)-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111053502
• Molecular Formula: C22H31ClIN5O
• Molecular Weight: 543.88 g/mol
• Exact Mass: 543.13
• IUPAC Name: 1-(3-chloro-4-methoxyphenyl)-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN1CCN(Cc2ccccc2C/N=C(\N)Nc2ccc(OC)c(Cl)c2)CC1.I
• InChI: InChI=1S/C22H30ClN5O.HI/c1-3-27-10-12-28(13-11-27)16-18-7-5-4-6-17(18)15-25-22(24)26-19-8-9-21(29-2)20(23)14-19;/h4-9,14H,3,10-13,15-16H2,1-2H3,(H3,24,25,26);1H
• InChIKey: HKSOPCYNVCOVLF-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 66.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.88
LogP ≤ 5	4.03
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 1-(3-chloro-4-methoxyphenyl)-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111053502) is 1-(3-chloro-4-methoxyphenyl)-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is CCN1CCN(Cc2ccccc2C/N=C(\N)Nc2ccc(OC)c(Cl)c2)CC1.I.

What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The InChIKey is HKSOPCYNVCOVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN5O.HI/c1-3-27-10-12-28(13-11-27)16-18-7-5-4-6-17(18)15-25-22(24)26-19-8-9-21(29-2)20(23)14-19;/h4-9,14H,3,10-13,15-16H2,1-2H3,(H3,24,25,26);1H.

What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

1-(3-chloro-4-methoxyphenyl)-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 543.88 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-4-methoxyphenyl)-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111053502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).