1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine

C22H30N4O4S — CID 111141825

IUPAC1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine
SMILESCCCOc1ccc(Oc2ncccc2C/N=C(\NCC)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H30N4O4S/c1-3-13-29-19-7-9-20(10-8-19)30-21-17(6-5-12-24-21)15-25-22(23-4-2)26-18-11-14-31(27,28)16-18/h5-10,12,18H,3-4,11,13-16H2,1-2H3,(H2,23,25,26)
InChIKeyYMWFOOFQQYISLJ-UHFFFAOYSA-N
MW446.57 g/mol
LogP2.90
Rot. Bonds9

About 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine (PubChem CID 111141825) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine
PubChem CID111141825
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine
SMILESCCCOc1ccc(Oc2ncccc2C/N=C(\NCC)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H30N4O4S/c1-3-13-29-19-7-9-20(10-8-19)30-21-17(6-5-12-24-21)15-25-22(23-4-2)26-18-11-14-31(27,28)16-18/h5-10,12,18H,3-4,11,13-16H2,1-2H3,(H2,23,25,26)
InChIKeyYMWFOOFQQYISLJ-UHFFFAOYSA-N
XLogP2.90
TPSA101.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
CID 111141409
1-ethyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970638
1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111929334
2-[2-(4-tert-butylphenoxy)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111142115
1-cyclopropyl-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine
CID 110987740
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111141665
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine;hydroiodide
CID 111141062
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine
CID 111792272
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111142456
1-ethyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905581
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111140488
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(2-methoxyphenoxy)phenyl]methyl]guanidine;hydroiodide
CID 111761072

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine (CID 111141825) is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine is CCCOc1ccc(Oc2ncccc2C/N=C(\NCC)NC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine?
The InChIKey is YMWFOOFQQYISLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4S/c1-3-13-29-19-7-9-20(10-8-19)30-21-17(6-5-12-24-21)15-25-22(23-4-2)26-18-11-14-31(27,28)16-18/h5-10,12,18H,3-4,11,13-16H2,1-2H3,(H2,23,25,26).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine?
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine has a molecular weight of 446.57 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111141825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).