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

C20H34N4O4S — CID 111682326

IUPAC1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC(C)Oc1ccccc1OC)NCC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C20H34N4O4S/c1-5-21-20(23-15-17-10-12-24(13-11-17)29(4,25)26)22-14-16(2)28-19-9-7-6-8-18(19)27-3/h6-9,16-17H,5,10-15H2,1-4H3,(H2,21,22,23)
InChIKeyQDOORLPEAKHMTN-UHFFFAOYSA-N
MW426.58 g/mol
LogP1.69
Rot. Bonds9

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

1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine (PubChem CID 111682326) has the molecular formula C20H34N4O4S and a molecular weight of 426.58 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
PubChem CID111682326
Molecular FormulaC20H34N4O4S
Molecular Weight426.58 g/mol
Exact Mass426.23
IUPAC Name1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC(C)Oc1ccccc1OC)NCC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C20H34N4O4S/c1-5-21-20(23-15-17-10-12-24(13-11-17)29(4,25)26)22-14-16(2)28-19-9-7-6-8-18(19)27-3/h6-9,16-17H,5,10-15H2,1-4H3,(H2,21,22,23)
InChIKeyQDOORLPEAKHMTN-UHFFFAOYSA-N
XLogP1.69
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 51.69
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-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111677829
2-[2-(2-chlorophenoxy)butyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109395907
1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111683960
1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111659182
2-[2-(2-chlorophenoxy)propyl]-1-(cyclopropylmethyl)-3-ethylguanidine
CID 111521823
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111179640
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111503608
1-ethyl-2-(2-ethylhexyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111127697
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 111494298
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111502868
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine
CID 111683526
ethyl 4-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111503306

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine (CID 111682326) is 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine is CCN/C(=N\CC(C)Oc1ccccc1OC)NCC1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The InChIKey is QDOORLPEAKHMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O4S/c1-5-21-20(23-15-17-10-12-24(13-11-17)29(4,25)26)22-14-16(2)28-19-9-7-6-8-18(19)27-3/h6-9,16-17H,5,10-15H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine has a molecular weight of 426.58 g/mol, XLogP of 1.69, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine is sourced from PubChem (CID 111682326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).