1-ethyl-3-(2-methyl-3-piperidin-1-ylpropyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide

C17H31IN4S — CID 111259976

IUPAC1-ethyl-3-(2-methyl-3-piperidin-1-ylpropyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccs1)NCC(C)CN1CCCCC1.I
InChIInChI=1S/C17H30N4S.HI/c1-3-18-17(20-13-16-8-7-11-22-16)19-12-15(2)14-21-9-5-4-6-10-21;/h7-8,11,15H,3-6,9-10,12-14H2,1-2H3,(H2,18,19,20);1H
InChIKeyIKGBZDZKTGXWAF-UHFFFAOYSA-N
MW450.43 g/mol
LogP3.54
Rot. Bonds7

About 1-ethyl-3-(2-methyl-3-piperidin-1-ylpropyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide

1-ethyl-3-(2-methyl-3-piperidin-1-ylpropyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111259976) has the molecular formula C17H31IN4S and a molecular weight of 450.43 g/mol. Its IUPAC name is 1-ethyl-3-(2-methyl-3-piperidin-1-ylpropyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-methyl-3-piperidin-1-ylpropyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID111259976
Molecular FormulaC17H31IN4S
Molecular Weight450.43 g/mol
Exact Mass450.13
IUPAC Name1-ethyl-3-(2-methyl-3-piperidin-1-ylpropyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccs1)NCC(C)CN1CCCCC1.I
InChIInChI=1S/C17H30N4S.HI/c1-3-18-17(20-13-16-8-7-11-22-16)19-12-15(2)14-21-9-5-4-6-10-21;/h7-8,11,15H,3-6,9-10,12-14H2,1-2H3,(H2,18,19,20);1H
InChIKeyIKGBZDZKTGXWAF-UHFFFAOYSA-N
XLogP3.54
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
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

1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111259953
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 109419597
2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673923
1-ethyl-3-(2-methylpropyl)-2-(thiophen-2-ylmethyl)guanidine
CID 111178780
1,3-diethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110914274
1-ethyl-3-(4-pyrrolidin-1-ylbutyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259772
1-ethyl-2-(2-methyl-3-piperidin-1-ylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284748
1-ethyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111393651
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111257443
2-benzyl-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
CID 110954639
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111250808
1-ethyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111555314

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methyl-3-piperidin-1-ylpropyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-methyl-3-piperidin-1-ylpropyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111259976) is 1-ethyl-3-(2-methyl-3-piperidin-1-ylpropyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-methyl-3-piperidin-1-ylpropyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-methyl-3-piperidin-1-ylpropyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccs1)NCC(C)CN1CCCCC1.I.
What is the InChIKey of 1-ethyl-3-(2-methyl-3-piperidin-1-ylpropyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is IKGBZDZKTGXWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4S.HI/c1-3-18-17(20-13-16-8-7-11-22-16)19-12-15(2)14-21-9-5-4-6-10-21;/h7-8,11,15H,3-6,9-10,12-14H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-3-(2-methyl-3-piperidin-1-ylpropyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-(2-methyl-3-piperidin-1-ylpropyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 450.43 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methyl-3-piperidin-1-ylpropyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111259976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).