2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-propylguanidine

C17H27N3O — CID 111625952

IUPAC2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-propylguanidine
SMILESCCCN/C(=N/Cc1ccccc1OC1CCC1)NCC
InChIInChI=1S/C17H27N3O/c1-3-12-19-17(18-4-2)20-13-14-8-5-6-11-16(14)21-15-9-7-10-15/h5-6,8,11,15H,3-4,7,9-10,12-13H2,1-2H3,(H2,18,19,20)
InChIKeyJRSFJJSQCOEVEU-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.08
Rot. Bonds7

About 2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-propylguanidine

2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-propylguanidine (PubChem CID 111625952) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-propylguanidine.

Molecular Properties

Compound Name2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-propylguanidine
PubChem CID111625952
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-propylguanidine
SMILESCCCN/C(=N/Cc1ccccc1OC1CCC1)NCC
InChIInChI=1S/C17H27N3O/c1-3-12-19-17(18-4-2)20-13-14-8-5-6-11-16(14)21-15-9-7-10-15/h5-6,8,11,15H,3-4,7,9-10,12-13H2,1-2H3,(H2,18,19,20)
InChIKeyJRSFJJSQCOEVEU-UHFFFAOYSA-N
XLogP3.08
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 ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-butyl-2-[(2-cyclobutyloxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111625927
2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 111625872
N-[2-[[N'-[(2-cyclobutyloxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111625873
2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474276
N-[2-[[N'-[(2-cyclopentyloxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111928033
2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine
CID 111127294
2-[(2-cyclobutyloxyphenyl)methyl]-1-cyclopentyl-3-ethylguanidine
CID 111791028
3-[[N'-[(2-cyclobutyloxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
CID 111625972
2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614903
2-[(2-cyclopentyloxy-3-pyridinyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111227974
2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111625809
2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139972

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-propylguanidine?
The IUPAC name of 2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-propylguanidine (CID 111625952) is 2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-propylguanidine.
What is the SMILES notation for 2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-propylguanidine?
The canonical SMILES for 2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-propylguanidine is CCCN/C(=N/Cc1ccccc1OC1CCC1)NCC.
What is the InChIKey of 2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-propylguanidine?
The InChIKey is JRSFJJSQCOEVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-3-12-19-17(18-4-2)20-13-14-8-5-6-11-16(14)21-15-9-7-10-15/h5-6,8,11,15H,3-4,7,9-10,12-13H2,1-2H3,(H2,18,19,20).
What are the key properties of 2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-propylguanidine?
2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-propylguanidine has a molecular weight of 289.42 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-propylguanidine is sourced from PubChem (CID 111625952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).