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

C19H36IN5S — CID 111349583

IUPAC1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C(C)C)N1CCN(C)CC1)NCCc1cccs1.I
InChIInChI=1S/C19H35N5S.HI/c1-5-20-19(21-9-8-17-7-6-14-25-17)22-15-18(16(2)3)24-12-10-23(4)11-13-24;/h6-7,14,16,18H,5,8-13,15H2,1-4H3,(H2,20,21,22);1H
InChIKeyCNRXCANELMGMGG-UHFFFAOYSA-N
MW493.50 g/mol
LogP2.74
Rot. Bonds8

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

1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111349583) has the molecular formula C19H36IN5S and a molecular weight of 493.50 g/mol. Its IUPAC name is 1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111349583
Molecular FormulaC19H36IN5S
Molecular Weight493.50 g/mol
Exact Mass493.17
IUPAC Name1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C(C)C)N1CCN(C)CC1)NCCc1cccs1.I
InChIInChI=1S/C19H35N5S.HI/c1-5-20-19(21-9-8-17-7-6-14-25-17)22-15-18(16(2)3)24-12-10-23(4)11-13-24;/h6-7,14,16,18H,5,8-13,15H2,1-4H3,(H2,20,21,22);1H
InChIKeyCNRXCANELMGMGG-UHFFFAOYSA-N
XLogP2.74
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.50
LogP ≤ 52.74
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-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111348908
1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylethyl)guanidine
CID 111135005
1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111351112
1-ethyl-2,3-bis(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350617
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111350846
1-ethyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349647
1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673642
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349083
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111008446
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111248893
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111246536
1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111304228

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111349583) is 1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC(C(C)C)N1CCN(C)CC1)NCCc1cccs1.I.
What is the InChIKey of 1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is CNRXCANELMGMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5S.HI/c1-5-20-19(21-9-8-17-7-6-14-25-17)22-15-18(16(2)3)24-12-10-23(4)11-13-24;/h6-7,14,16,18H,5,8-13,15H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 493.50 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111349583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).