1-(2-cycloheptyloxyethyl)-3-ethyl-2-(3-methylsulfonylpropyl)guanidine

C16H33N3O3S — CID 111575637

IUPAC1-(2-cycloheptyloxyethyl)-3-ethyl-2-(3-methylsulfonylpropyl)guanidine
SMILESCCN/C(=N\CCCS(C)(=O)=O)NCCOC1CCCCCC1
InChIInChI=1S/C16H33N3O3S/c1-3-17-16(18-11-8-14-23(2,20)21)19-12-13-22-15-9-6-4-5-7-10-15/h15H,3-14H2,1-2H3,(H2,17,18,19)
InChIKeyGZOZOTJOWZNHLO-UHFFFAOYSA-N
MW347.53 g/mol
LogP1.72
Rot. Bonds9

About 1-(2-cycloheptyloxyethyl)-3-ethyl-2-(3-methylsulfonylpropyl)guanidine

1-(2-cycloheptyloxyethyl)-3-ethyl-2-(3-methylsulfonylpropyl)guanidine (PubChem CID 111575637) has the molecular formula C16H33N3O3S and a molecular weight of 347.53 g/mol. Its IUPAC name is 1-(2-cycloheptyloxyethyl)-3-ethyl-2-(3-methylsulfonylpropyl)guanidine.

Molecular Properties

Compound Name1-(2-cycloheptyloxyethyl)-3-ethyl-2-(3-methylsulfonylpropyl)guanidine
PubChem CID111575637
Molecular FormulaC16H33N3O3S
Molecular Weight347.53 g/mol
Exact Mass347.22
IUPAC Name1-(2-cycloheptyloxyethyl)-3-ethyl-2-(3-methylsulfonylpropyl)guanidine
SMILESCCN/C(=N\CCCS(C)(=O)=O)NCCOC1CCCCCC1
InChIInChI=1S/C16H33N3O3S/c1-3-17-16(18-11-8-14-23(2,20)21)19-12-13-22-15-9-6-4-5-7-10-15/h15H,3-14H2,1-2H3,(H2,17,18,19)
InChIKeyGZOZOTJOWZNHLO-UHFFFAOYSA-N
XLogP1.72
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.53
LogP ≤ 51.72
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-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111519118
methyl 5-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]pentanoate;hydroiodide
CID 111575678
2-(2-cycloheptyloxyethyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide
CID 111576436
1-ethyl-3-(2-methoxyethyl)-2-(3-methylsulfonylpropyl)guanidine
CID 110941656
2-(3-cyclohexylpropyl)-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111671465
2-[3-(benzenesulfonyl)propyl]-1-(3-cyclohexyloxypropyl)-3-ethylguanidine;hydroiodide
CID 111397160
2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111397135
1-(2-cycloheptyloxyethyl)-2-(cyclopropylmethyl)-3-ethylguanidine
CID 111575241
2-(3-cyclohexyloxypropyl)-1-ethyl-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111398063
1-(3-butoxypropyl)-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111239802
3-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111397142
1-ethyl-2-(3-methylsulfonylpropyl)-3-nonylguanidine;hydroiodide
CID 111385972

Frequently Asked Questions

What is the IUPAC name of 1-(2-cycloheptyloxyethyl)-3-ethyl-2-(3-methylsulfonylpropyl)guanidine?
The IUPAC name of 1-(2-cycloheptyloxyethyl)-3-ethyl-2-(3-methylsulfonylpropyl)guanidine (CID 111575637) is 1-(2-cycloheptyloxyethyl)-3-ethyl-2-(3-methylsulfonylpropyl)guanidine.
What is the SMILES notation for 1-(2-cycloheptyloxyethyl)-3-ethyl-2-(3-methylsulfonylpropyl)guanidine?
The canonical SMILES for 1-(2-cycloheptyloxyethyl)-3-ethyl-2-(3-methylsulfonylpropyl)guanidine is CCN/C(=N\CCCS(C)(=O)=O)NCCOC1CCCCCC1.
What is the InChIKey of 1-(2-cycloheptyloxyethyl)-3-ethyl-2-(3-methylsulfonylpropyl)guanidine?
The InChIKey is GZOZOTJOWZNHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O3S/c1-3-17-16(18-11-8-14-23(2,20)21)19-12-13-22-15-9-6-4-5-7-10-15/h15H,3-14H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-(2-cycloheptyloxyethyl)-3-ethyl-2-(3-methylsulfonylpropyl)guanidine?
1-(2-cycloheptyloxyethyl)-3-ethyl-2-(3-methylsulfonylpropyl)guanidine has a molecular weight of 347.53 g/mol, XLogP of 1.72, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cycloheptyloxyethyl)-3-ethyl-2-(3-methylsulfonylpropyl)guanidine is sourced from PubChem (CID 111575637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).