1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide

C19H36IN5S — CID 111899438

IUPAC1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)s1)NCC(C(C)C)N1CCN(C)CC1.I
InChIInChI=1S/C19H35N5S.HI/c1-6-20-19(21-13-17-8-7-16(4)25-17)22-14-18(15(2)3)24-11-9-23(5)10-12-24;/h7-8,15,18H,6,9-14H2,1-5H3,(H2,20,21,22);1H
InChIKeyKHEIULDKQCIWEQ-UHFFFAOYSA-N
MW493.50 g/mol
LogP3.00
Rot. Bonds7

About 1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111899438) has the molecular formula C19H36IN5S and a molecular weight of 493.50 g/mol. Its IUPAC name is 1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID111899438
Molecular FormulaC19H36IN5S
Molecular Weight493.50 g/mol
Exact Mass493.17
IUPAC Name1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)s1)NCC(C(C)C)N1CCN(C)CC1.I
InChIInChI=1S/C19H35N5S.HI/c1-6-20-19(21-13-17-8-7-16(4)25-17)22-14-18(15(2)3)24-11-9-23(5)10-12-24;/h7-8,15,18H,6,9-14H2,1-5H3,(H2,20,21,22);1H
InChIKeyKHEIULDKQCIWEQ-UHFFFAOYSA-N
XLogP3.00
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.50
LogP ≤ 53.00
H-Bond Donors ≤ 52
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

1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine
CID 111022177
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111174641
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111182465
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111853590
1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584108
1-ethyl-3-(3-methylbutyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 110979472
1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847756
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111653740
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110983173
2-benzyl-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 110954776
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898979
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111702254

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111899438) is 1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C)s1)NCC(C(C)C)N1CCN(C)CC1.I.
What is the InChIKey of 1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is KHEIULDKQCIWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5S.HI/c1-6-20-19(21-13-17-8-7-16(4)25-17)22-14-18(15(2)3)24-11-9-23(5)10-12-24;/h7-8,15,18H,6,9-14H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 493.50 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111899438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).