1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine

C20H31N3O4S — CID 111761173

IUPAC1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(COC2CCOCC2)c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C20H31N3O4S/c1-2-21-20(23-18-8-11-28(24,25)15-18)22-13-16-4-3-5-17(12-16)14-27-19-6-9-26-10-7-19/h3-5,12,18-19H,2,6-11,13-15H2,1H3,(H2,21,22,23)
InChIKeyINVHIGVDEQKEDO-UHFFFAOYSA-N
MW409.55 g/mol
LogP1.62
Rot. Bonds7

About 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine (PubChem CID 111761173) has the molecular formula C20H31N3O4S and a molecular weight of 409.55 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
PubChem CID111761173
Molecular FormulaC20H31N3O4S
Molecular Weight409.55 g/mol
Exact Mass409.20
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(COC2CCOCC2)c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C20H31N3O4S/c1-2-21-20(23-18-8-11-28(24,25)15-18)22-13-16-4-3-5-17(12-16)14-27-19-6-9-26-10-7-19/h3-5,12,18-19H,2,6-11,13-15H2,1H3,(H2,21,22,23)
InChIKeyINVHIGVDEQKEDO-UHFFFAOYSA-N
XLogP1.62
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 51.62
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-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111140359
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111140358
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111142958
ethyl 4-[[N-ethyl-N'-[[3-(oxan-4-yloxymethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111765945
1-butyl-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
CID 111761415
2-[[3-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111143136
1-ethyl-3-hexyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
CID 111761491
2-[(3-cyanophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111143454
benzyl 3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzoate
CID 111141103
1-ethyl-3-(2-methoxyethyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111758599
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111140409
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
CID 111764193

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine (CID 111761173) is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(COC2CCOCC2)c1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine?
The InChIKey is INVHIGVDEQKEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4S/c1-2-21-20(23-18-8-11-28(24,25)15-18)22-13-16-4-3-5-17(12-16)14-27-19-6-9-26-10-7-19/h3-5,12,18-19H,2,6-11,13-15H2,1H3,(H2,21,22,23).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine?
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine has a molecular weight of 409.55 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111761173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).