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

C17H31IN4S — CID 111899132

IUPAC1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCN1CC(C)CC(C)C1)NCc1ccc(C)s1.I
InChIInChI=1S/C17H30N4S.HI/c1-13-9-14(2)12-21(11-13)8-7-19-17(18-4)20-10-16-6-5-15(3)22-16;/h5-6,13-14H,7-12H2,1-4H3,(H2,18,19,20);1H
InChIKeyBWTVHXGLFDRIGQ-UHFFFAOYSA-N
MW450.43 g/mol
LogP3.32
Rot. Bonds5

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

1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111899132) 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]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID111899132
Molecular FormulaC17H31IN4S
Molecular Weight450.43 g/mol
Exact Mass450.13
IUPAC Name1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCN1CC(C)CC(C)C1)NCc1ccc(C)s1.I
InChIInChI=1S/C17H30N4S.HI/c1-13-9-14(2)12-21(11-13)8-7-19-17(18-4)20-10-16-6-5-15(3)22-16;/h5-6,13-14H,7-12H2,1-4H3,(H2,18,19,20);1H
InChIKeyBWTVHXGLFDRIGQ-UHFFFAOYSA-N
XLogP3.32
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 53.32
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-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899133
1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968219
1-(2-cyclopropylethyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111604539
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111897369
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523238
1-(2-ethylsulfonylethyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898769
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111899370
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111593963
1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415172
2-methyl-1-[2-(4-methylphenyl)ethyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111601596
1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898778
1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111053565

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111899132) is 1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide is C/N=C(/NCCN1CC(C)CC(C)C1)NCc1ccc(C)s1.I.
What is the InChIKey of 1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is BWTVHXGLFDRIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4S.HI/c1-13-9-14(2)12-21(11-13)8-7-19-17(18-4)20-10-16-6-5-15(3)22-16;/h5-6,13-14H,7-12H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 450.43 g/mol, XLogP of 3.32, 5 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]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111899132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).