2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide

C19H28IN5S — CID 111899290

IUPAC2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccnc(N2CCCCC2)c1)NCc1ccc(C)s1.I
InChIInChI=1S/C19H27N5S.HI/c1-15-6-7-17(25-15)14-23-19(20-2)22-13-16-8-9-21-18(12-16)24-10-4-3-5-11-24;/h6-9,12H,3-5,10-11,13-14H2,1-2H3,(H2,20,22,23);1H
InChIKeyGLGQXDCNOOABBA-UHFFFAOYSA-N
MW485.44 g/mol
LogP3.93
Rot. Bonds5

About 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide

2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111899290) has the molecular formula C19H28IN5S and a molecular weight of 485.44 g/mol. Its IUPAC name is 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111899290
Molecular FormulaC19H28IN5S
Molecular Weight485.44 g/mol
Exact Mass485.11
IUPAC Name2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccnc(N2CCCCC2)c1)NCc1ccc(C)s1.I
InChIInChI=1S/C19H27N5S.HI/c1-15-6-7-17(25-15)14-23-19(20-2)22-13-16-8-9-21-18(12-16)24-10-4-3-5-11-24;/h6-9,12H,3-5,10-11,13-14H2,1-2H3,(H2,20,22,23);1H
InChIKeyGLGQXDCNOOABBA-UHFFFAOYSA-N
XLogP3.93
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.44
LogP ≤ 53.93
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-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111899420
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111985249
2-methyl-1-[(4-methylphenyl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111245535
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111760424
1-butyl-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111150623
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111761883
1-(2-ethylbutyl)-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111891760
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111999123
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111877876
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111762016
1-cyclohexyl-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 110959200
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111937541

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (CID 111899290) is 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccnc(N2CCCCC2)c1)NCc1ccc(C)s1.I.
What is the InChIKey of 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is GLGQXDCNOOABBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5S.HI/c1-15-6-7-17(25-15)14-23-19(20-2)22-13-16-8-9-21-18(12-16)24-10-4-3-5-11-24;/h6-9,12H,3-5,10-11,13-14H2,1-2H3,(H2,20,22,23);1H.
What are the key properties of 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 485.44 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111899290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).