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

C19H35IN4S — CID 111996718

IUPAC1-ethyl-2-(2-ethylbutyl)-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)CC)NC1CCN(Cc2ccsc2)CC1.I
InChIInChI=1S/C19H34N4S.HI/c1-4-16(5-2)13-21-19(20-6-3)22-18-7-10-23(11-8-18)14-17-9-12-24-15-17;/h9,12,15-16,18H,4-8,10-11,13-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyMHPBLHHRRCVNQB-UHFFFAOYSA-N
MW478.49 g/mol
LogP4.32
Rot. Bonds8

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

1-ethyl-2-(2-ethylbutyl)-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide (PubChem CID 111996718) has the molecular formula C19H35IN4S and a molecular weight of 478.49 g/mol. Its IUPAC name is 1-ethyl-2-(2-ethylbutyl)-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-ethylbutyl)-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide
PubChem CID111996718
Molecular FormulaC19H35IN4S
Molecular Weight478.49 g/mol
Exact Mass478.16
IUPAC Name1-ethyl-2-(2-ethylbutyl)-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)CC)NC1CCN(Cc2ccsc2)CC1.I
InChIInChI=1S/C19H34N4S.HI/c1-4-16(5-2)13-21-19(20-6-3)22-18-7-10-23(11-8-18)14-17-9-12-24-15-17;/h9,12,15-16,18H,4-8,10-11,13-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyMHPBLHHRRCVNQB-UHFFFAOYSA-N
XLogP4.32
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.49
LogP ≤ 54.32
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-2-[(4-hydroxyphenyl)methyl]-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide
CID 111985082
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111316731
1-(1-benzylpiperidin-4-yl)-2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 111495525
2-[4-[[N-ethyl-N'-(2-ethylbutyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide
CID 111992764
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
CID 109387765
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 110987259
1-(1-benzylpiperidin-4-yl)-2-[2-[cyclopropyl(methyl)amino]propyl]-3-ethylguanidine
CID 110987066
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 110987589
N-propan-2-yl-1-(thiophen-3-ylmethyl)piperidin-4-amine
CID 115882623
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111989824
1-ethyl-2-(2-ethylbutyl)-3-(4-hydroxycyclohexyl)guanidine
CID 111979471
1-ethyl-2-(2-ethylbutyl)-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine
CID 111997151

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-ethylbutyl)-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-ethylbutyl)-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide (CID 111996718) is 1-ethyl-2-(2-ethylbutyl)-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-ethylbutyl)-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-ethylbutyl)-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide is CCN/C(=N\CC(CC)CC)NC1CCN(Cc2ccsc2)CC1.I.
What is the InChIKey of 1-ethyl-2-(2-ethylbutyl)-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide?
The InChIKey is MHPBLHHRRCVNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4S.HI/c1-4-16(5-2)13-21-19(20-6-3)22-18-7-10-23(11-8-18)14-17-9-12-24-15-17;/h9,12,15-16,18H,4-8,10-11,13-14H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-(2-ethylbutyl)-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide?
1-ethyl-2-(2-ethylbutyl)-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide has a molecular weight of 478.49 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-ethylbutyl)-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide is sourced from PubChem (CID 111996718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).