2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide

C15H27IN4S — CID 111940994

IUPAC2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCN1CCC(C)CC1)NCc1ccsc1.I
InChIInChI=1S/C15H26N4S.HI/c1-13-3-7-19(8-4-13)9-6-17-15(16-2)18-11-14-5-10-20-12-14;/h5,10,12-13H,3-4,6-9,11H2,1-2H3,(H2,16,17,18);1H
InChIKeyGXLPISOPDWUGNN-UHFFFAOYSA-N
MW422.38 g/mol
LogP2.76
Rot. Bonds5

About 2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide

2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111940994) has the molecular formula C15H27IN4S and a molecular weight of 422.38 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID111940994
Molecular FormulaC15H27IN4S
Molecular Weight422.38 g/mol
Exact Mass422.10
IUPAC Name2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCN1CCC(C)CC1)NCc1ccsc1.I
InChIInChI=1S/C15H26N4S.HI/c1-13-3-7-19(8-4-13)9-6-17-15(16-2)18-11-14-5-10-20-12-14;/h5,10,12-13H,3-4,6-9,11H2,1-2H3,(H2,16,17,18);1H
InChIKeyGXLPISOPDWUGNN-UHFFFAOYSA-N
XLogP2.76
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.38
LogP ≤ 52.76
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

2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111258655
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111844202
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111265638
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine
CID 111250263
N-[2-(4-methylpiperidin-1-yl)ethyl]-3-thiophen-3-ylpropanamide
CID 47036203
2-methyl-1-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940892
2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111411282
1-(2-cycloheptyloxyethyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111575224
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393970
1-[(4-cyanophenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111387057
2-methyl-1-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111047091
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111387069

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 111940994) is 2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide is C/N=C(/NCCN1CCC(C)CC1)NCc1ccsc1.I.
What is the InChIKey of 2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is GXLPISOPDWUGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4S.HI/c1-13-3-7-19(8-4-13)9-6-17-15(16-2)18-11-14-5-10-20-12-14;/h5,10,12-13H,3-4,6-9,11H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 422.38 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111940994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).