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

C18H33IN4S — CID 111582660

IUPAC2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCC1CCN(C)CC1)NCC(C)(C)c1cccs1.I
InChIInChI=1S/C18H32N4S.HI/c1-18(2,16-6-5-13-23-16)14-21-17(19-3)20-10-7-15-8-11-22(4)12-9-15;/h5-6,13,15H,7-12,14H2,1-4H3,(H2,19,20,21);1H
InChIKeyNMDNBJQTVSWMKF-UHFFFAOYSA-N
MW464.46 g/mol
LogP3.54
Rot. Bonds6

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

2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 111582660) has the molecular formula C18H33IN4S and a molecular weight of 464.46 g/mol. Its IUPAC name is 2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
PubChem CID111582660
Molecular FormulaC18H33IN4S
Molecular Weight464.46 g/mol
Exact Mass464.15
IUPAC Name2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCC1CCN(C)CC1)NCC(C)(C)c1cccs1.I
InChIInChI=1S/C18H32N4S.HI/c1-18(2,16-6-5-13-23-16)14-21-17(19-3)20-10-7-15-8-11-22(4)12-9-15;/h5-6,13,15H,7-12,14H2,1-4H3,(H2,19,20,21);1H
InChIKeyNMDNBJQTVSWMKF-UHFFFAOYSA-N
XLogP3.54
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.46
LogP ≤ 53.54
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-[(1-methylpiperidin-4-yl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111581595
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-pentylguanidine;hydroiodide
CID 111582712
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111581760
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111581719
1-(3-butoxypropyl)-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582716
1-(2-ethoxyethyl)-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111582132
tert-butyl N-[2-[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111581497
1-(3-methoxypropyl)-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111582546
1-[7-(dimethylamino)heptyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582305
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111581789
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111582067
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111581303

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 111582660) is 2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide is C/N=C(/NCCC1CCN(C)CC1)NCC(C)(C)c1cccs1.I.
What is the InChIKey of 2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The InChIKey is NMDNBJQTVSWMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4S.HI/c1-18(2,16-6-5-13-23-16)14-21-17(19-3)20-10-7-15-8-11-22(4)12-9-15;/h5-6,13,15H,7-12,14H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 464.46 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111582660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).