2-(2-cycloheptyloxyethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine

C16H31N3O3S — CID 111827751

IUPAC2-(2-cycloheptyloxyethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
SMILESCCN/C(=N\CCOC1CCCCCC1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H31N3O3S/c1-2-17-16(19-14-9-12-23(20,21)13-14)18-10-11-22-15-7-5-3-4-6-8-15/h14-15H,2-13H2,1H3,(H2,17,18,19)
InChIKeyDJMKSUJSBVUQSZ-UHFFFAOYSA-N
MW345.51 g/mol
LogP1.47
Rot. Bonds6

About 2-(2-cycloheptyloxyethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine

2-(2-cycloheptyloxyethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine (PubChem CID 111827751) has the molecular formula C16H31N3O3S and a molecular weight of 345.51 g/mol. Its IUPAC name is 2-(2-cycloheptyloxyethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine.

Molecular Properties

Compound Name2-(2-cycloheptyloxyethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
PubChem CID111827751
Molecular FormulaC16H31N3O3S
Molecular Weight345.51 g/mol
Exact Mass345.21
IUPAC Name2-(2-cycloheptyloxyethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
SMILESCCN/C(=N\CCOC1CCCCCC1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H31N3O3S/c1-2-17-16(19-14-9-12-23(20,21)13-14)18-10-11-22-15-7-5-3-4-6-8-15/h14-15H,2-13H2,1H3,(H2,17,18,19)
InChIKeyDJMKSUJSBVUQSZ-UHFFFAOYSA-N
XLogP1.47
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-cyclohexyloxypropyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111141168
3-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 111397358
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methylbutyl)guanidine
CID 111143342
2-(2-cycloheptyloxyethyl)-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111979003
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
CID 111142358
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
CID 111141576
1-(1,1-dioxothiolan-3-yl)-2,3-diethylguanidine
CID 110913622
N-cyclohexyl-2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]acetamide
CID 111141509
2-(4-cyclopentylbutyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111792455
N-cyclohexyl-2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111141508
ethyl 4-[[N'-(2-cycloheptyloxyethyl)-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111830671
1-cyclopentyl-2-(3-cyclopentyloxypropyl)-3-ethylguanidine
CID 110990933

Frequently Asked Questions

What is the IUPAC name of 2-(2-cycloheptyloxyethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine?
The IUPAC name of 2-(2-cycloheptyloxyethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine (CID 111827751) is 2-(2-cycloheptyloxyethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine.
What is the SMILES notation for 2-(2-cycloheptyloxyethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine?
The canonical SMILES for 2-(2-cycloheptyloxyethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine is CCN/C(=N\CCOC1CCCCCC1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 2-(2-cycloheptyloxyethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine?
The InChIKey is DJMKSUJSBVUQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O3S/c1-2-17-16(19-14-9-12-23(20,21)13-14)18-10-11-22-15-7-5-3-4-6-8-15/h14-15H,2-13H2,1H3,(H2,17,18,19).
What are the key properties of 2-(2-cycloheptyloxyethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine?
2-(2-cycloheptyloxyethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine has a molecular weight of 345.51 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cycloheptyloxyethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine is sourced from PubChem (CID 111827751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).