1-(1-ethylsulfonylpiperidin-4-yl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine

C21H42N6O2S — CID 111990993

IUPAC1-(1-ethylsulfonylpiperidin-4-yl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
SMILESCCS(=O)(=O)N1CCC(N/C(=N\C)NCC2(N3CCCCC3)CCN(C)CC2)CC1
InChIInChI=1S/C21H42N6O2S/c1-4-30(28,29)27-14-8-19(9-15-27)24-20(22-2)23-18-21(10-16-25(3)17-11-21)26-12-6-5-7-13-26/h19H,4-18H2,1-3H3,(H2,22,23,24)
InChIKeyVEYJEXTZWIXSCA-UHFFFAOYSA-N
MW442.67 g/mol
LogP0.92
Rot. Bonds6

About 1-(1-ethylsulfonylpiperidin-4-yl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine

1-(1-ethylsulfonylpiperidin-4-yl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine (PubChem CID 111990993) has the molecular formula C21H42N6O2S and a molecular weight of 442.67 g/mol. Its IUPAC name is 1-(1-ethylsulfonylpiperidin-4-yl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(1-ethylsulfonylpiperidin-4-yl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
PubChem CID111990993
Molecular FormulaC21H42N6O2S
Molecular Weight442.67 g/mol
Exact Mass442.31
IUPAC Name1-(1-ethylsulfonylpiperidin-4-yl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
SMILESCCS(=O)(=O)N1CCC(N/C(=N\C)NCC2(N3CCCCC3)CCN(C)CC2)CC1
InChIInChI=1S/C21H42N6O2S/c1-4-30(28,29)27-14-8-19(9-15-27)24-20(22-2)23-18-21(10-16-25(3)17-11-21)26-12-6-5-7-13-26/h19H,4-18H2,1-3H3,(H2,22,23,24)
InChIKeyVEYJEXTZWIXSCA-UHFFFAOYSA-N
XLogP0.92
TPSA80.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.67
LogP ≤ 50.92
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-cyclopentyl-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111495844
ethyl 4-[[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111497699
methyl 4-[[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111992948
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111497648
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(oxan-4-yl)guanidine;hydroiodide
CID 119152536
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine;hydroiodide
CID 111994384
1-(3,5-dimethylcyclohexyl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111995837
1-(3-ethylcyclohexyl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111995977
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(1-phenylpiperidin-4-yl)guanidine
CID 111992813
1-(3-ethylsulfanylcyclopentyl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111997289
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111982456
3-[[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide
CID 111993882

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylsulfonylpiperidin-4-yl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine?
The IUPAC name of 1-(1-ethylsulfonylpiperidin-4-yl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine (CID 111990993) is 1-(1-ethylsulfonylpiperidin-4-yl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine.
What is the SMILES notation for 1-(1-ethylsulfonylpiperidin-4-yl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine?
The canonical SMILES for 1-(1-ethylsulfonylpiperidin-4-yl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine is CCS(=O)(=O)N1CCC(N/C(=N\C)NCC2(N3CCCCC3)CCN(C)CC2)CC1.
What is the InChIKey of 1-(1-ethylsulfonylpiperidin-4-yl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine?
The InChIKey is VEYJEXTZWIXSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N6O2S/c1-4-30(28,29)27-14-8-19(9-15-27)24-20(22-2)23-18-21(10-16-25(3)17-11-21)26-12-6-5-7-13-26/h19H,4-18H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-(1-ethylsulfonylpiperidin-4-yl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine?
1-(1-ethylsulfonylpiperidin-4-yl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine has a molecular weight of 442.67 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylsulfonylpiperidin-4-yl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine is sourced from PubChem (CID 111990993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).