1-ethyl-2-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine

C14H23N3OS — CID 111138957

IUPAC1-ethyl-2-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\CC1CCCO1)NCCc1cccs1
InChIInChI=1S/C14H23N3OS/c1-2-15-14(17-11-12-5-3-9-18-12)16-8-7-13-6-4-10-19-13/h4,6,10,12H,2-3,5,7-9,11H2,1H3,(H2,15,16,17)
InChIKeyNMLNNTZQIBAXNI-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.02
Rot. Bonds6

About 1-ethyl-2-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine

1-ethyl-2-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111138957) has the molecular formula C14H23N3OS and a molecular weight of 281.42 g/mol. Its IUPAC name is 1-ethyl-2-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine
PubChem CID111138957
Molecular FormulaC14H23N3OS
Molecular Weight281.42 g/mol
Exact Mass281.16
IUPAC Name1-ethyl-2-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\CC1CCCO1)NCCc1cccs1
InChIInChI=1S/C14H23N3OS/c1-2-15-14(17-11-12-5-3-9-18-12)16-8-7-13-6-4-10-19-13/h4,6,10,12H,2-3,5,7-9,11H2,1H3,(H2,15,16,17)
InChIKeyNMLNNTZQIBAXNI-UHFFFAOYSA-N
XLogP2.02
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-(oxan-2-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 119120012
N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111137163
1-ethyl-2-(oxolan-2-ylmethyl)-3-(3-phenylpropyl)guanidine
CID 111137405
1-ethyl-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111830987
N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]acetamide
CID 111137421
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111651221
1-ethyl-2,3-bis(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350617
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
CID 111139803
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111350076
N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111139469
N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111136475
2-[2-[cyclopentyl(methyl)amino]ethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111838734

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-ethyl-2-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine (CID 111138957) is 1-ethyl-2-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine is CCN/C(=N\CC1CCCO1)NCCc1cccs1.
What is the InChIKey of 1-ethyl-2-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is NMLNNTZQIBAXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS/c1-2-15-14(17-11-12-5-3-9-18-12)16-8-7-13-6-4-10-19-13/h4,6,10,12H,2-3,5,7-9,11H2,1H3,(H2,15,16,17).
What are the key properties of 1-ethyl-2-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine?
1-ethyl-2-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 281.42 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111138957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).