1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide

C21H31IN4S — CID 109458585

IUPAC1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1cccs1)NC1CCN(Cc2ccccc2)C(C)C1.I
InChIInChI=1S/C21H30N4S.HI/c1-17-15-19(11-13-25(17)16-18-7-4-3-5-8-18)24-21(22-2)23-12-10-20-9-6-14-26-20;/h3-9,14,17,19H,10-13,15-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyPMIGKHJDMUYSRJ-UHFFFAOYSA-N
MW498.48 g/mol
LogP4.13
Rot. Bonds6

About 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide

1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 109458585) has the molecular formula C21H31IN4S and a molecular weight of 498.48 g/mol. Its IUPAC name is 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID109458585
Molecular FormulaC21H31IN4S
Molecular Weight498.48 g/mol
Exact Mass498.13
IUPAC Name1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1cccs1)NC1CCN(Cc2ccccc2)C(C)C1.I
InChIInChI=1S/C21H30N4S.HI/c1-17-15-19(11-13-25(17)16-18-7-4-3-5-8-18)24-21(22-2)23-12-10-20-9-6-14-26-20;/h3-9,14,17,19H,10-13,15-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyPMIGKHJDMUYSRJ-UHFFFAOYSA-N
XLogP4.13
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.48
LogP ≤ 54.13
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-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-(2-thiophen-2-ylethyl)guanidine
CID 109458466
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[2-(thiophen-2-ylsulfonylamino)ethyl]guanidine
CID 109459008
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109457925
1-(1-benzyl-2-methylpiperidin-4-yl)-3-butyl-2-methylguanidine;hydroiodide
CID 109458327
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(5-bromofuran-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 109457565
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine
CID 109458598
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
CID 109457937
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine
CID 109458044
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 109457741
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine
CID 109459040
methyl 4-[2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate
CID 109458264
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-[cyclopentyl(methyl)amino]ethyl]-2-methylguanidine
CID 109458214

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 109458585) is 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is C/N=C(\NCCc1cccs1)NC1CCN(Cc2ccccc2)C(C)C1.I.
What is the InChIKey of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is PMIGKHJDMUYSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4S.HI/c1-17-15-19(11-13-25(17)16-18-7-4-3-5-8-18)24-21(22-2)23-12-10-20-9-6-14-26-20;/h3-9,14,17,19H,10-13,15-16H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 498.48 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 109458585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).