2-[2-(4-chlorophenoxy)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine

C16H24ClN3O3S — CID 111510743

IUPAC2-[2-(4-chlorophenoxy)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
SMILESCCN/C(=N\CC(C)Oc1ccc(Cl)cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H24ClN3O3S/c1-3-18-16(20-14-8-9-24(21,22)11-14)19-10-12(2)23-15-6-4-13(17)5-7-15/h4-7,12,14H,3,8-11H2,1-2H3,(H2,18,19,20)
InChIKeyMGGOGWBLUKMVIF-UHFFFAOYSA-N
MW373.91 g/mol
LogP1.85
Rot. Bonds6

About 2-[2-(4-chlorophenoxy)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine

2-[2-(4-chlorophenoxy)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine (PubChem CID 111510743) has the molecular formula C16H24ClN3O3S and a molecular weight of 373.91 g/mol. Its IUPAC name is 2-[2-(4-chlorophenoxy)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine.

Molecular Properties

Compound Name2-[2-(4-chlorophenoxy)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
PubChem CID111510743
Molecular FormulaC16H24ClN3O3S
Molecular Weight373.91 g/mol
Exact Mass373.12
IUPAC Name2-[2-(4-chlorophenoxy)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
SMILESCCN/C(=N\CC(C)Oc1ccc(Cl)cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H24ClN3O3S/c1-3-18-16(20-14-8-9-24(21,22)11-14)19-10-12(2)23-15-6-4-13(17)5-7-15/h4-7,12,14H,3,8-11H2,1-2H3,(H2,18,19,20)
InChIKeyMGGOGWBLUKMVIF-UHFFFAOYSA-N
XLogP1.85
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.91
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-methoxyphenoxy)propyl]guanidine
CID 111787951
2-[2-(2-chlorophenoxy)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111499216
2-[2-(4-chlorophenoxy)propyl]-1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111680239
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111141816
2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111142797
2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111140946
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111755216
1-(1,1-dioxothiolan-3-yl)-2,3-diethylguanidine
CID 110913622
1-cyclopropyl-3-ethyl-2-(2-phenoxypropyl)guanidine;hydroiodide
CID 111549082
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111141626
1-cyclopentyl-3-ethyl-2-[2-(4-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111787760
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111772425

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenoxy)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine?
The IUPAC name of 2-[2-(4-chlorophenoxy)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine (CID 111510743) is 2-[2-(4-chlorophenoxy)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine.
What is the SMILES notation for 2-[2-(4-chlorophenoxy)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine?
The canonical SMILES for 2-[2-(4-chlorophenoxy)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine is CCN/C(=N\CC(C)Oc1ccc(Cl)cc1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 2-[2-(4-chlorophenoxy)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine?
The InChIKey is MGGOGWBLUKMVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O3S/c1-3-18-16(20-14-8-9-24(21,22)11-14)19-10-12(2)23-15-6-4-13(17)5-7-15/h4-7,12,14H,3,8-11H2,1-2H3,(H2,18,19,20).
What are the key properties of 2-[2-(4-chlorophenoxy)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine?
2-[2-(4-chlorophenoxy)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine has a molecular weight of 373.91 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenoxy)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine is sourced from PubChem (CID 111510743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).