1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine

C21H36N4O3S — CID 111402837

IUPAC1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NCCCOC(C)c1ccccc1
InChIInChI=1S/C21H36N4O3S/c1-4-22-21(24-17-19-11-14-25(15-12-19)29(3,26)27)23-13-8-16-28-18(2)20-9-6-5-7-10-20/h5-7,9-10,18-19H,4,8,11-17H2,1-3H3,(H2,22,23,24)
InChIKeyFOLQNUVTKBQEJM-UHFFFAOYSA-N
MW424.61 g/mol
LogP2.38
Rot. Bonds10

About 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine

1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine (PubChem CID 111402837) has the molecular formula C21H36N4O3S and a molecular weight of 424.61 g/mol. Its IUPAC name is 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine
PubChem CID111402837
Molecular FormulaC21H36N4O3S
Molecular Weight424.61 g/mol
Exact Mass424.25
IUPAC Name1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NCCCOC(C)c1ccccc1
InChIInChI=1S/C21H36N4O3S/c1-4-22-21(24-17-19-11-14-25(15-12-19)29(3,26)27)23-13-8-16-28-18(2)20-9-6-5-7-10-20/h5-7,9-10,18-19H,4,8,11-17H2,1-3H3,(H2,22,23,24)
InChIKeyFOLQNUVTKBQEJM-UHFFFAOYSA-N
XLogP2.38
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(1-methylpiperidin-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403317
1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111402771
1-ethyl-3-(3-methoxypropyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 110974734
1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620902
1-ethyl-3-hexyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111160966
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403631
2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111005487
1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111402949
1-ethyl-3-(3-phenylbutyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111560170
2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-propylguanidine
CID 111228465
1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109395881
1-ethyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403196

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine?
The IUPAC name of 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine (CID 111402837) is 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine is CCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NCCCOC(C)c1ccccc1.
What is the InChIKey of 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine?
The InChIKey is FOLQNUVTKBQEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3S/c1-4-22-21(24-17-19-11-14-25(15-12-19)29(3,26)27)23-13-8-16-28-18(2)20-9-6-5-7-10-20/h5-7,9-10,18-19H,4,8,11-17H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine?
1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine has a molecular weight of 424.61 g/mol, XLogP of 2.38, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine is sourced from PubChem (CID 111402837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).