1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide

C21H36ClFIN5 — CID 111569352

IUPAC1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCC(C)CN1CCN(C)CC1)NCC(C)(C)c1ccc(F)cc1Cl.I
InChIInChI=1S/C21H35ClFN5.HI/c1-16(14-28-10-8-27(5)9-11-28)13-25-20(24-4)26-15-21(2,3)18-7-6-17(23)12-19(18)22;/h6-7,12,16H,8-11,13-15H2,1-5H3,(H2,24,25,26);1H
InChIKeyOGSUHKAQUKMIBV-UHFFFAOYSA-N
MW539.91 g/mol
LogP3.42
Rot. Bonds7

About 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide

1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111569352) has the molecular formula C21H36ClFIN5 and a molecular weight of 539.91 g/mol. Its IUPAC name is 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111569352
Molecular FormulaC21H36ClFIN5
Molecular Weight539.91 g/mol
Exact Mass539.17
IUPAC Name1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCC(C)CN1CCN(C)CC1)NCC(C)(C)c1ccc(F)cc1Cl.I
InChIInChI=1S/C21H35ClFN5.HI/c1-16(14-28-10-8-27(5)9-11-28)13-25-20(24-4)26-15-21(2,3)18-7-6-17(23)12-19(18)22;/h6-7,12,16H,8-11,13-15H2,1-5H3,(H2,24,25,26);1H
InChIKeyOGSUHKAQUKMIBV-UHFFFAOYSA-N
XLogP3.42
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.91
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111568949
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111569104
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methylguanidine
CID 111569189
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111230562
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111569257
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111608009
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111568960
1-(2,2-diphenylethyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111356839
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111569252
2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474054
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide
CID 111569262
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111569107

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111569352) is 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide is C/N=C(\NCC(C)CN1CCN(C)CC1)NCC(C)(C)c1ccc(F)cc1Cl.I.
What is the InChIKey of 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is OGSUHKAQUKMIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35ClFN5.HI/c1-16(14-28-10-8-27(5)9-11-28)13-25-20(24-4)26-15-21(2,3)18-7-6-17(23)12-19(18)22;/h6-7,12,16H,8-11,13-15H2,1-5H3,(H2,24,25,26);1H.
What are the key properties of 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 539.91 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111569352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).