1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(1-naphthalen-2-ylethyl)guanidine

C22H32N4O2S — CID 111321824

IUPAC1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(1-naphthalen-2-ylethyl)guanidine
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NC(C)c1ccc2ccccc2c1
InChIInChI=1S/C22H32N4O2S/c1-4-23-22(24-16-18-11-13-26(14-12-18)29(3,27)28)25-17(2)20-10-9-19-7-5-6-8-21(19)15-20/h5-10,15,17-18H,4,11-14,16H2,1-3H3,(H2,23,24,25)
InChIKeyGBIUYANUPWDZRG-UHFFFAOYSA-N
MW416.59 g/mol
LogP3.13
Rot. Bonds6

About 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(1-naphthalen-2-ylethyl)guanidine

1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(1-naphthalen-2-ylethyl)guanidine (PubChem CID 111321824) has the molecular formula C22H32N4O2S and a molecular weight of 416.59 g/mol. Its IUPAC name is 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(1-naphthalen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(1-naphthalen-2-ylethyl)guanidine
PubChem CID111321824
Molecular FormulaC22H32N4O2S
Molecular Weight416.59 g/mol
Exact Mass416.22
IUPAC Name1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(1-naphthalen-2-ylethyl)guanidine
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NC(C)c1ccc2ccccc2c1
InChIInChI=1S/C22H32N4O2S/c1-4-23-22(24-16-18-11-13-26(14-12-18)29(3,27)28)25-17(2)20-10-9-19-7-5-6-8-21(19)15-20/h5-10,15,17-18H,4,11-14,16H2,1-3H3,(H2,23,24,25)
InChIKeyGBIUYANUPWDZRG-UHFFFAOYSA-N
XLogP3.13
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(1-naphthalen-2-ylethyl)guanidine?
The IUPAC name of 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(1-naphthalen-2-ylethyl)guanidine (CID 111321824) is 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(1-naphthalen-2-ylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(1-naphthalen-2-ylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(1-naphthalen-2-ylethyl)guanidine is CCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NC(C)c1ccc2ccccc2c1.
What is the InChIKey of 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(1-naphthalen-2-ylethyl)guanidine?
The InChIKey is GBIUYANUPWDZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2S/c1-4-23-22(24-16-18-11-13-26(14-12-18)29(3,27)28)25-17(2)20-10-9-19-7-5-6-8-21(19)15-20/h5-10,15,17-18H,4,11-14,16H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(1-naphthalen-2-ylethyl)guanidine?
1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(1-naphthalen-2-ylethyl)guanidine has a molecular weight of 416.59 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(1-naphthalen-2-ylethyl)guanidine is sourced from PubChem (CID 111321824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).