3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide

C22H40IN5S — CID 111299368

IUPAC3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)CN1CCN(CC)CC1)N(C)Cc1ccc(SC)cc1.I
InChIInChI=1S/C22H39N5S.HI/c1-6-23-22(25(4)18-20-8-10-21(28-5)11-9-20)24-16-19(3)17-27-14-12-26(7-2)13-15-27;/h8-11,19H,6-7,12-18H2,1-5H3,(H,23,24);1H
InChIKeyNYRBMSAAVKFIOV-UHFFFAOYSA-N
MW533.57 g/mol
LogP3.70
Rot. Bonds9

About 3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide

3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111299368) has the molecular formula C22H40IN5S and a molecular weight of 533.57 g/mol. Its IUPAC name is 3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
PubChem CID111299368
Molecular FormulaC22H40IN5S
Molecular Weight533.57 g/mol
Exact Mass533.20
IUPAC Name3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)CN1CCN(CC)CC1)N(C)Cc1ccc(SC)cc1.I
InChIInChI=1S/C22H39N5S.HI/c1-6-23-22(25(4)18-20-8-10-21(28-5)11-9-20)24-16-19(3)17-27-14-12-26(7-2)13-15-27;/h8-11,19H,6-7,12-18H2,1-5H3,(H,23,24);1H
InChIKeyNYRBMSAAVKFIOV-UHFFFAOYSA-N
XLogP3.70
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.57
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111286130
1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111294188
3-ethyl-1-methyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111299030
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-[2-(4-ethylpiperazin-1-yl)propyl]-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111306749
3-ethyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111298857
3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111299066
1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111305903
1-[(4-ethylphenyl)methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1,2-dimethylguanidine;hydroiodide
CID 111283102
3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109497709
2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111299523
N-butan-2-yl-3-[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]propanamide;hydroiodide
CID 111299034

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide (CID 111299368) is 3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\CC(C)CN1CCN(CC)CC1)N(C)Cc1ccc(SC)cc1.I.
What is the InChIKey of 3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is NYRBMSAAVKFIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5S.HI/c1-6-23-22(25(4)18-20-8-10-21(28-5)11-9-20)24-16-19(3)17-27-14-12-26(7-2)13-15-27;/h8-11,19H,6-7,12-18H2,1-5H3,(H,23,24);1H.
What are the key properties of 3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 533.57 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111299368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).