2-[(1,1-dioxothiolan-3-yl)methyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine

C18H29N3O3S — CID 111275319

IUPAC2-[(1,1-dioxothiolan-3-yl)methyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine
SMILESCCN/C(=N\CC1CCS(=O)(=O)C1)N(C)Cc1ccc(OCC)cc1
InChIInChI=1S/C18H29N3O3S/c1-4-19-18(20-12-16-10-11-25(22,23)14-16)21(3)13-15-6-8-17(9-7-15)24-5-2/h6-9,16H,4-5,10-14H2,1-3H3,(H,19,20)
InChIKeyIJUSKZNWEMSTNM-UHFFFAOYSA-N
MW367.52 g/mol
LogP1.92
Rot. Bonds7

About 2-[(1,1-dioxothiolan-3-yl)methyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine

2-[(1,1-dioxothiolan-3-yl)methyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine (PubChem CID 111275319) has the molecular formula C18H29N3O3S and a molecular weight of 367.52 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)methyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)methyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine
PubChem CID111275319
Molecular FormulaC18H29N3O3S
Molecular Weight367.52 g/mol
Exact Mass367.19
IUPAC Name2-[(1,1-dioxothiolan-3-yl)methyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine
SMILESCCN/C(=N\CC1CCS(=O)(=O)C1)N(C)Cc1ccc(OCC)cc1
InChIInChI=1S/C18H29N3O3S/c1-4-19-18(20-12-16-10-11-25(22,23)14-16)21(3)13-15-6-8-17(9-7-15)24-5-2/h6-9,16H,4-5,10-14H2,1-3H3,(H,19,20)
InChIKeyIJUSKZNWEMSTNM-UHFFFAOYSA-N
XLogP1.92
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 51.92
H-Bond Donors ≤ 51
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-[2-(4-chlorophenoxy)ethyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111308429
1-[(3-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-methylguanidine
CID 111305723
2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274022
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(oxolan-2-ylmethyl)guanidine
CID 111275509
1-[(5-chlorothiophen-2-yl)methyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 119132909
1-benzyl-3-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methylguanidine
CID 119139295
N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]propanamide
CID 111271973
2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111274728
3-[(1,1-dioxothiolan-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111272787
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-prop-2-ynylguanidine
CID 111275625
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111272338
1-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]methanamine
CID 60733380

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)methyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)methyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine (CID 111275319) is 2-[(1,1-dioxothiolan-3-yl)methyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)methyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)methyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine is CCN/C(=N\CC1CCS(=O)(=O)C1)N(C)Cc1ccc(OCC)cc1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)methyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine?
The InChIKey is IJUSKZNWEMSTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3S/c1-4-19-18(20-12-16-10-11-25(22,23)14-16)21(3)13-15-6-8-17(9-7-15)24-5-2/h6-9,16H,4-5,10-14H2,1-3H3,(H,19,20).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)methyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine?
2-[(1,1-dioxothiolan-3-yl)methyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine has a molecular weight of 367.52 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)methyl]-1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methylguanidine is sourced from PubChem (CID 111275319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).