1-[(2,4-dichlorophenyl)methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide

C19H32Cl2IN5 — CID 111197857

IUPAC1-[(2,4-dichlorophenyl)methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCN(CC(C)CN/C(=N\C)NCc2ccc(Cl)cc2Cl)CC1.I
InChIInChI=1S/C19H31Cl2N5.HI/c1-4-25-7-9-26(10-8-25)14-15(2)12-23-19(22-3)24-13-16-5-6-17(20)11-18(16)21;/h5-6,11,15H,4,7-10,12-14H2,1-3H3,(H2,22,23,24);1H
InChIKeyVBFRFPALVFIYBG-UHFFFAOYSA-N
MW528.31 g/mol
LogP3.55
Rot. Bonds7

About 1-[(2,4-dichlorophenyl)methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide

1-[(2,4-dichlorophenyl)methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide (PubChem CID 111197857) has the molecular formula C19H32Cl2IN5 and a molecular weight of 528.31 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
PubChem CID111197857
Molecular FormulaC19H32Cl2IN5
Molecular Weight528.31 g/mol
Exact Mass527.11
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCN(CC(C)CN/C(=N\C)NCc2ccc(Cl)cc2Cl)CC1.I
InChIInChI=1S/C19H31Cl2N5.HI/c1-4-25-7-9-26(10-8-25)14-15(2)12-23-19(22-3)24-13-16-5-6-17(20)11-18(16)21;/h5-6,11,15H,4,7-10,12-14H2,1-3H3,(H2,22,23,24);1H
InChIKeyVBFRFPALVFIYBG-UHFFFAOYSA-N
XLogP3.55
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.31
LogP ≤ 53.55
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-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111708788
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111265504
1-[(2,4-dichlorophenyl)methyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111197785
1-[(2-chlorophenyl)methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111173947
1-[(2,4-dichlorophenyl)methyl]-2,3-dimethylguanidine;hydroiodide
CID 110893037
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111957096
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine
CID 111847307
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111877337
1-[(2,5-difluorophenyl)methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111902966
1-(3,3-diphenylpropyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111233702
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
CID 111177213
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002640

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide (CID 111197857) is 1-[(2,4-dichlorophenyl)methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide is CCN1CCN(CC(C)CN/C(=N\C)NCc2ccc(Cl)cc2Cl)CC1.I.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide?
The InChIKey is VBFRFPALVFIYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31Cl2N5.HI/c1-4-25-7-9-26(10-8-25)14-15(2)12-23-19(22-3)24-13-16-5-6-17(20)11-18(16)21;/h5-6,11,15H,4,7-10,12-14H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide?
1-[(2,4-dichlorophenyl)methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide has a molecular weight of 528.31 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111197857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).