1-ethyl-2-(oxolan-2-ylmethyl)-3-(3-phenylpropyl)guanidine

C17H27N3O — CID 111137405

IUPAC1-ethyl-2-(oxolan-2-ylmethyl)-3-(3-phenylpropyl)guanidine
SMILESCCN/C(=N\CC1CCCO1)NCCCc1ccccc1
InChIInChI=1S/C17H27N3O/c1-2-18-17(20-14-16-11-7-13-21-16)19-12-6-10-15-8-4-3-5-9-15/h3-5,8-9,16H,2,6-7,10-14H2,1H3,(H2,18,19,20)
InChIKeyLBZPBFZYJMZCFN-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.35
Rot. Bonds7

About 1-ethyl-2-(oxolan-2-ylmethyl)-3-(3-phenylpropyl)guanidine

1-ethyl-2-(oxolan-2-ylmethyl)-3-(3-phenylpropyl)guanidine (PubChem CID 111137405) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-ethyl-2-(oxolan-2-ylmethyl)-3-(3-phenylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-(oxolan-2-ylmethyl)-3-(3-phenylpropyl)guanidine
PubChem CID111137405
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name1-ethyl-2-(oxolan-2-ylmethyl)-3-(3-phenylpropyl)guanidine
SMILESCCN/C(=N\CC1CCCO1)NCCCc1ccccc1
InChIInChI=1S/C17H27N3O/c1-2-18-17(20-14-16-11-7-13-21-16)19-12-6-10-15-8-4-3-5-9-15/h3-5,8-9,16H,2,6-7,10-14H2,1H3,(H2,18,19,20)
InChIKeyLBZPBFZYJMZCFN-UHFFFAOYSA-N
XLogP2.35
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-(3-benzylsulfonylpropyl)-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
CID 111136713
N-[3-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111139672
N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111137163
1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine
CID 111139347
N-benzyl-3-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propanamide
CID 111136917
1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
CID 111137437
1-ethyl-3-[4-(4-nitrophenyl)butyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111760978
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
CID 111966887
1-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111409332
1-ethyl-2-(oxolan-2-ylmethyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111139941
1-ethyl-2-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111138957
1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-(oxolan-2-ylmethyl)guanidine
CID 111139219

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(oxolan-2-ylmethyl)-3-(3-phenylpropyl)guanidine?
The IUPAC name of 1-ethyl-2-(oxolan-2-ylmethyl)-3-(3-phenylpropyl)guanidine (CID 111137405) is 1-ethyl-2-(oxolan-2-ylmethyl)-3-(3-phenylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-(oxolan-2-ylmethyl)-3-(3-phenylpropyl)guanidine?
The canonical SMILES for 1-ethyl-2-(oxolan-2-ylmethyl)-3-(3-phenylpropyl)guanidine is CCN/C(=N\CC1CCCO1)NCCCc1ccccc1.
What is the InChIKey of 1-ethyl-2-(oxolan-2-ylmethyl)-3-(3-phenylpropyl)guanidine?
The InChIKey is LBZPBFZYJMZCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-2-18-17(20-14-16-11-7-13-21-16)19-12-6-10-15-8-4-3-5-9-15/h3-5,8-9,16H,2,6-7,10-14H2,1H3,(H2,18,19,20).
What are the key properties of 1-ethyl-2-(oxolan-2-ylmethyl)-3-(3-phenylpropyl)guanidine?
1-ethyl-2-(oxolan-2-ylmethyl)-3-(3-phenylpropyl)guanidine has a molecular weight of 289.42 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(oxolan-2-ylmethyl)-3-(3-phenylpropyl)guanidine is sourced from PubChem (CID 111137405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).