2-[(2-cyclobutyloxyphenyl)methyl]-1,1-diethylguanidine

C16H25N3O — CID 111816448

IUPAC2-[(2-cyclobutyloxyphenyl)methyl]-1,1-diethylguanidine
SMILESCCN(CC)/C(N)=N/Cc1ccccc1OC1CCC1
InChIInChI=1S/C16H25N3O/c1-3-19(4-2)16(17)18-12-13-8-5-6-11-15(13)20-14-9-7-10-14/h5-6,8,11,14H,3-4,7,9-10,12H2,1-2H3,(H2,17,18)
InChIKeyRRTRBAYTEDKIKB-UHFFFAOYSA-N
MW275.40 g/mol
LogP2.77
Rot. Bonds6

About 2-[(2-cyclobutyloxyphenyl)methyl]-1,1-diethylguanidine

2-[(2-cyclobutyloxyphenyl)methyl]-1,1-diethylguanidine (PubChem CID 111816448) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 2-[(2-cyclobutyloxyphenyl)methyl]-1,1-diethylguanidine.

Molecular Properties

Compound Name2-[(2-cyclobutyloxyphenyl)methyl]-1,1-diethylguanidine
PubChem CID111816448
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name2-[(2-cyclobutyloxyphenyl)methyl]-1,1-diethylguanidine
SMILESCCN(CC)/C(N)=N/Cc1ccccc1OC1CCC1
InChIInChI=1S/C16H25N3O/c1-3-19(4-2)16(17)18-12-13-8-5-6-11-15(13)20-14-9-7-10-14/h5-6,8,11,14H,3-4,7,9-10,12H2,1-2H3,(H2,17,18)
InChIKeyRRTRBAYTEDKIKB-UHFFFAOYSA-N
XLogP2.77
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.77
H-Bond Donors ≤ 51
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

2-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1,1-diethylguanidine;hydroiodide
CID 111721864
2-[(2-cyclobutyloxyphenyl)methyl]guanidine;hydroiodide
CID 111428507
2-[(2-ethoxyphenyl)methyl]-1,1-diethylguanidine
CID 111044278
1,1-diethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111810186
3-[[N'-[(2-cyclobutyloxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
CID 111625972
N'-[(2-cyclobutyloxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111816443
2-[(2-cyclobutyloxyphenyl)methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111816431
2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-propylguanidine
CID 111625952
2-[(2-cyclobutyloxyphenyl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111816435
2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine
CID 111127294
2-[(2-cyclobutyloxyphenyl)methyl]-1-cyclopentyl-3-ethylguanidine
CID 111791028
2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 111625872

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclobutyloxyphenyl)methyl]-1,1-diethylguanidine?
The IUPAC name of 2-[(2-cyclobutyloxyphenyl)methyl]-1,1-diethylguanidine (CID 111816448) is 2-[(2-cyclobutyloxyphenyl)methyl]-1,1-diethylguanidine.
What is the SMILES notation for 2-[(2-cyclobutyloxyphenyl)methyl]-1,1-diethylguanidine?
The canonical SMILES for 2-[(2-cyclobutyloxyphenyl)methyl]-1,1-diethylguanidine is CCN(CC)/C(N)=N/Cc1ccccc1OC1CCC1.
What is the InChIKey of 2-[(2-cyclobutyloxyphenyl)methyl]-1,1-diethylguanidine?
The InChIKey is RRTRBAYTEDKIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-3-19(4-2)16(17)18-12-13-8-5-6-11-15(13)20-14-9-7-10-14/h5-6,8,11,14H,3-4,7,9-10,12H2,1-2H3,(H2,17,18).
What are the key properties of 2-[(2-cyclobutyloxyphenyl)methyl]-1,1-diethylguanidine?
2-[(2-cyclobutyloxyphenyl)methyl]-1,1-diethylguanidine has a molecular weight of 275.40 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclobutyloxyphenyl)methyl]-1,1-diethylguanidine is sourced from PubChem (CID 111816448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).