1-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine

C21H36N4O3S — CID 111839637

IUPAC1-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
SMILESCCN/C(=N\CCCN1CCC(C)CC1)NCCOc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H36N4O3S/c1-4-22-21(23-12-5-14-25-15-10-18(2)11-16-25)24-13-17-28-19-6-8-20(9-7-19)29(3,26)27/h6-9,18H,4-5,10-17H2,1-3H3,(H2,22,23,24)
InChIKeyCDRDYSINJULEIL-UHFFFAOYSA-N
MW424.61 g/mol
LogP2.15
Rot. Bonds10

About 1-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine

1-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine (PubChem CID 111839637) has the molecular formula C21H36N4O3S and a molecular weight of 424.61 g/mol. Its IUPAC name is 1-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
PubChem CID111839637
Molecular FormulaC21H36N4O3S
Molecular Weight424.61 g/mol
Exact Mass424.25
IUPAC Name1-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
SMILESCCN/C(=N\CCCN1CCC(C)CC1)NCCOc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H36N4O3S/c1-4-22-21(23-12-5-14-25-15-10-18(2)11-16-25)24-13-17-28-19-6-8-20(9-7-19)29(3,26)27/h6-9,18H,4-5,10-17H2,1-3H3,(H2,22,23,24)
InChIKeyCDRDYSINJULEIL-UHFFFAOYSA-N
XLogP2.15
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111387033
1-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111276864
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111277338
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
CID 111837271
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111613024
1-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613900
1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111573737
1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
CID 110972329
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613592
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111388017
1-ethyl-2-(3-morpholin-4-ylpropyl)-3-(2-phenoxyethyl)guanidine
CID 110972471
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-(3-propan-2-yloxypropyl)guanidine
CID 111246701

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine (CID 111839637) is 1-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine is CCN/C(=N\CCCN1CCC(C)CC1)NCCOc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine?
The InChIKey is CDRDYSINJULEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3S/c1-4-22-21(23-12-5-14-25-15-10-18(2)11-16-25)24-13-17-28-19-6-8-20(9-7-19)29(3,26)27/h6-9,18H,4-5,10-17H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine?
1-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine has a molecular weight of 424.61 g/mol, XLogP of 2.15, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine is sourced from PubChem (CID 111839637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).