1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide

C20H35ClIN5 — CID 111294188

IUPAC1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)CN1CCN(C)CC1)N(C)Cc1ccc(Cl)cc1.I
InChIInChI=1S/C20H34ClN5.HI/c1-5-22-20(25(4)16-18-6-8-19(21)9-7-18)23-14-17(2)15-26-12-10-24(3)11-13-26;/h6-9,17H,5,10-16H2,1-4H3,(H,22,23);1H
InChIKeyLXXUDNSWIWBOEH-UHFFFAOYSA-N
MW507.89 g/mol
LogP3.24
Rot. Bonds7

About 1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide

1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111294188) has the molecular formula C20H35ClIN5 and a molecular weight of 507.89 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111294188
Molecular FormulaC20H35ClIN5
Molecular Weight507.89 g/mol
Exact Mass507.16
IUPAC Name1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)CN1CCN(C)CC1)N(C)Cc1ccc(Cl)cc1.I
InChIInChI=1S/C20H34ClN5.HI/c1-5-22-20(25(4)16-18-6-8-19(21)9-7-18)23-14-17(2)15-26-12-10-24(3)11-13-26;/h6-9,17H,5,10-16H2,1-4H3,(H,22,23);1H
InChIKeyLXXUDNSWIWBOEH-UHFFFAOYSA-N
XLogP3.24
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.89
LogP ≤ 53.24
H-Bond Donors ≤ 51
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-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111305903
3-ethyl-1-methyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111300166
3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111299368
3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111286130
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111131239
3-ethyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111298857
1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111294112
1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-morpholin-4-ylethyl)guanidine
CID 111294167
1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111293709
1-[(3-chlorophenyl)methyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-1-methylguanidine
CID 111305303
1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111294138
3-ethyl-1-methyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1-pent-4-enylguanidine
CID 109498636

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111294188) is 1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)CN1CCN(C)CC1)N(C)Cc1ccc(Cl)cc1.I.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is LXXUDNSWIWBOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34ClN5.HI/c1-5-22-20(25(4)16-18-6-8-19(21)9-7-18)23-14-17(2)15-26-12-10-24(3)11-13-26;/h6-9,17H,5,10-16H2,1-4H3,(H,22,23);1H.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 507.89 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111294188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).