1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide

C17H31IN4S — CID 111940682

IUPAC1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NCCN1CC(C)CC(C)C1.I
InChIInChI=1S/C17H30N4S.HI/c1-4-18-17(20-10-16-5-8-22-13-16)19-6-7-21-11-14(2)9-15(3)12-21;/h5,8,13-15H,4,6-7,9-12H2,1-3H3,(H2,18,19,20);1H
InChIKeyOYPGNVWUAVQPAD-UHFFFAOYSA-N
MW450.43 g/mol
LogP3.40
Rot. Bonds6

About 1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide

1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111940682) has the molecular formula C17H31IN4S and a molecular weight of 450.43 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID111940682
Molecular FormulaC17H31IN4S
Molecular Weight450.43 g/mol
Exact Mass450.13
IUPAC Name1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NCCN1CC(C)CC(C)C1.I
InChIInChI=1S/C17H30N4S.HI/c1-4-18-17(20-10-16-5-8-22-13-16)19-6-7-21-11-14(2)9-15(3)12-21;/h5,8,13-15H,4,6-7,9-12H2,1-3H3,(H2,18,19,20);1H
InChIKeyOYPGNVWUAVQPAD-UHFFFAOYSA-N
XLogP3.40
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 53.40
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

1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940696
1-ethyl-3-propyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111225748
1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955626
1-[2-(diethylamino)ethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941186
1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
CID 110937460
2-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1,3-diethylguanidine
CID 110925686
tert-butyl 4-[2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate
CID 111940735
1-ethyl-3-(2-methylsulfanylethyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111343647
1-[(2,2-dimethylcyclopropyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 119140378
1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111999714
1-ethyl-3-(2-phenylethyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111135395
1-ethyl-3-[(1-propylpiperidin-4-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111940771

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 111940682) is 1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccsc1)NCCN1CC(C)CC(C)C1.I.
What is the InChIKey of 1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is OYPGNVWUAVQPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4S.HI/c1-4-18-17(20-10-16-5-8-22-13-16)19-6-7-21-11-14(2)9-15(3)12-21;/h5,8,13-15H,4,6-7,9-12H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 450.43 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111940682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).