2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine

C20H34N6O2S — CID 109394023

IUPAC2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine
SMILESC/N=C(\NCC1CCN(S(C)(=O)=O)CC1)NC1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C20H34N6O2S/c1-21-20(23-15-17-6-13-26(14-7-17)29(2,27)28)24-18-8-11-25(12-9-18)16-19-5-3-4-10-22-19/h3-5,10,17-18H,6-9,11-16H2,1-2H3,(H2,21,23,24)
InChIKeyYCSGXXRIIGTWNS-UHFFFAOYSA-N
MW422.60 g/mol
LogP0.88
Rot. Bonds6

About 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine

2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine (PubChem CID 109394023) has the molecular formula C20H34N6O2S and a molecular weight of 422.60 g/mol. Its IUPAC name is 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine
PubChem CID109394023
Molecular FormulaC20H34N6O2S
Molecular Weight422.60 g/mol
Exact Mass422.25
IUPAC Name2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine
SMILESC/N=C(\NCC1CCN(S(C)(=O)=O)CC1)NC1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C20H34N6O2S/c1-21-20(23-15-17-6-13-26(14-7-17)29(2,27)28)24-18-8-11-25(12-9-18)16-19-5-3-4-10-22-19/h3-5,10,17-18H,6-9,11-16H2,1-2H3,(H2,21,23,24)
InChIKeyYCSGXXRIIGTWNS-UHFFFAOYSA-N
XLogP0.88
TPSA89.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 50.88
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'}

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Related Compounds

1-cyclobutyl-2-methyl-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine;hydroiodide
CID 119153797
1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 109394976
1-(1-cyclopropylpiperidin-4-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 109393894
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine
CID 111991365
1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109394139
1-(4-ethylcyclohexyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109394227
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine;hydroiodide
CID 110054443
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 110985940
N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]methanesulfonamide
CID 47140421
2-(cyclopropylmethylamino)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]acetamide
CID 119901369
1-benzyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 110953290
2-methyl-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine;hydroiodide
CID 111992000

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine?
The IUPAC name of 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine (CID 109394023) is 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine.
What is the SMILES notation for 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine?
The canonical SMILES for 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine is C/N=C(\NCC1CCN(S(C)(=O)=O)CC1)NC1CCN(Cc2ccccn2)CC1.
What is the InChIKey of 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine?
The InChIKey is YCSGXXRIIGTWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6O2S/c1-21-20(23-15-17-6-13-26(14-7-17)29(2,27)28)24-18-8-11-25(12-9-18)16-19-5-3-4-10-22-19/h3-5,10,17-18H,6-9,11-16H2,1-2H3,(H2,21,23,24).
What are the key properties of 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine?
2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine has a molecular weight of 422.60 g/mol, XLogP of 0.88, 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-methylsulfonylpiperidin-4-yl)methyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine is sourced from PubChem (CID 109394023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).