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

C24H37IN6S — CID 111666079

IUPAC2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccnc(N2CCCCC2)c1)NCC1CCCN(C)C1c1cccs1.I
InChIInChI=1S/C24H36N6S.HI/c1-25-24(27-17-19-10-11-26-22(16-19)30-13-4-3-5-14-30)28-18-20-8-6-12-29(2)23(20)21-9-7-15-31-21;/h7,9-11,15-16,20,23H,3-6,8,12-14,17-18H2,1-2H3,(H2,25,27,28);1H
InChIKeyFOBXKKWSXQJRQD-UHFFFAOYSA-N
MW568.57 g/mol
LogP4.50
Rot. Bonds6

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

2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111666079) has the molecular formula C24H37IN6S and a molecular weight of 568.57 g/mol. Its IUPAC name is 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111666079
Molecular FormulaC24H37IN6S
Molecular Weight568.57 g/mol
Exact Mass568.18
IUPAC Name2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccnc(N2CCCCC2)c1)NCC1CCCN(C)C1c1cccs1.I
InChIInChI=1S/C24H36N6S.HI/c1-25-24(27-17-19-10-11-26-22(16-19)30-13-4-3-5-14-30)28-18-20-8-6-12-29(2)23(20)21-9-7-15-31-21;/h7,9-11,15-16,20,23H,3-6,8,12-14,17-18H2,1-2H3,(H2,25,27,28);1H
InChIKeyFOBXKKWSXQJRQD-UHFFFAOYSA-N
XLogP4.50
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.57
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111666258
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
CID 111666030
2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111666111
1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111666837
2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111665881
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111666313
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111666495
2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 119153631
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
CID 111666862
1-(1-benzofuran-2-ylmethyl)-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111666449
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111984578
2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 111666577

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (CID 111666079) is 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccnc(N2CCCCC2)c1)NCC1CCCN(C)C1c1cccs1.I.
What is the InChIKey of 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is FOBXKKWSXQJRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6S.HI/c1-25-24(27-17-19-10-11-26-22(16-19)30-13-4-3-5-14-30)28-18-20-8-6-12-29(2)23(20)21-9-7-15-31-21;/h7,9-11,15-16,20,23H,3-6,8,12-14,17-18H2,1-2H3,(H2,25,27,28);1H.
What are the key properties of 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 568.57 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111666079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).