1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide

C21H38IN5S — CID 111999726

IUPAC1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1sccc1C)NCC1(N2CCCCC2)CCN(C)CC1.I
InChIInChI=1S/C21H37N5S.HI/c1-4-22-20(23-16-19-18(2)8-15-27-19)24-17-21(9-13-25(3)14-10-21)26-11-6-5-7-12-26;/h8,15H,4-7,9-14,16-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyZOVULTJYDLJDOP-UHFFFAOYSA-N
MW519.54 g/mol
LogP3.68
Rot. Bonds6

About 1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111999726) has the molecular formula C21H38IN5S and a molecular weight of 519.54 g/mol. Its IUPAC name is 1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID111999726
Molecular FormulaC21H38IN5S
Molecular Weight519.54 g/mol
Exact Mass519.19
IUPAC Name1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1sccc1C)NCC1(N2CCCCC2)CCN(C)CC1.I
InChIInChI=1S/C21H37N5S.HI/c1-4-22-20(23-16-19-18(2)8-15-27-19)24-17-21(9-13-25(3)14-10-21)26-11-6-5-7-12-26;/h8,15H,4-7,9-14,16-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyZOVULTJYDLJDOP-UHFFFAOYSA-N
XLogP3.68
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.54
LogP ≤ 53.68
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-[(2-fluorophenyl)methyl]-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111497552
1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine
CID 111990509
1-ethyl-3-[(1-hydroxycyclopentyl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111999404
1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111989554
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111497423
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111998035
1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109468810
1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111497245
1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111497660
1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 109468811
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111292654
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126719

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111999726) is 1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1sccc1C)NCC1(N2CCCCC2)CCN(C)CC1.I.
What is the InChIKey of 1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is ZOVULTJYDLJDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5S.HI/c1-4-22-20(23-16-19-18(2)8-15-27-19)24-17-21(9-13-25(3)14-10-21)26-11-6-5-7-12-26;/h8,15H,4-7,9-14,16-17H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 519.54 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111999726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).