2-[(4-cyano-3-methoxyphenyl)methyl]-1-cyclobutylguanidine

C14H18N4O — CID 122096183

IUPAC2-[(4-cyano-3-methoxyphenyl)methyl]-1-cyclobutylguanidine
SMILESCOc1cc(C/N=C(\N)NC2CCC2)ccc1C#N
InChIInChI=1S/C14H18N4O/c1-19-13-7-10(5-6-11(13)8-15)9-17-14(16)18-12-3-2-4-12/h5-7,12H,2-4,9H2,1H3,(H3,16,17,18)
InChIKeyUTWWLUZRZRHOMT-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.52
Rot. Bonds4

About 2-[(4-cyano-3-methoxyphenyl)methyl]-1-cyclobutylguanidine

2-[(4-cyano-3-methoxyphenyl)methyl]-1-cyclobutylguanidine (PubChem CID 122096183) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-[(4-cyano-3-methoxyphenyl)methyl]-1-cyclobutylguanidine.

Molecular Properties

Compound Name2-[(4-cyano-3-methoxyphenyl)methyl]-1-cyclobutylguanidine
PubChem CID122096183
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name2-[(4-cyano-3-methoxyphenyl)methyl]-1-cyclobutylguanidine
SMILESCOc1cc(C/N=C(\N)NC2CCC2)ccc1C#N
InChIInChI=1S/C14H18N4O/c1-19-13-7-10(5-6-11(13)8-15)9-17-14(16)18-12-3-2-4-12/h5-7,12H,2-4,9H2,1H3,(H3,16,17,18)
InChIKeyUTWWLUZRZRHOMT-UHFFFAOYSA-N
XLogP1.52
TPSA83.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.52
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-[(3-bromo-4-methoxyphenyl)methyl]-1-cyclohexylguanidine;hydroiodide
CID 111095617
1-cyclopropyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 110916048
1-cyclobutyl-2-[(4-iodo-3-methylphenyl)methyl]guanidine
CID 122095889
ethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111024993
2-[(4-cyanophenyl)methyl]-1-cyclopropylguanidine;hydroiodide
CID 110911948
1-cyclohexyl-2-[(4-ethoxy-3-fluorophenyl)methyl]guanidine
CID 111804422
2-[(3,4-dimethoxyphenyl)methyl]-1-spiro[3.4]octan-3-ylguanidine
CID 120514402
methyl 5-[[[amino-(cyclobutylamino)methylidene]amino]methyl]furan-2-carboxylate
CID 122095583
1-cyclohexyl-2-[(3,4-difluorophenyl)methyl]guanidine
CID 62369891
1-cyclobutyl-2-[(3-methyl-4-sulfamoylphenyl)methyl]guanidine
CID 122095671
1-cyclohexyl-2-(2,3-dihydro-1H-inden-5-ylmethyl)guanidine;hydroiodide
CID 111071207
4-[(1-cyclopentylethylamino)methyl]-2-methoxybenzonitrile
CID 106787528

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-3-methoxyphenyl)methyl]-1-cyclobutylguanidine?
The IUPAC name of 2-[(4-cyano-3-methoxyphenyl)methyl]-1-cyclobutylguanidine (CID 122096183) is 2-[(4-cyano-3-methoxyphenyl)methyl]-1-cyclobutylguanidine.
What is the SMILES notation for 2-[(4-cyano-3-methoxyphenyl)methyl]-1-cyclobutylguanidine?
The canonical SMILES for 2-[(4-cyano-3-methoxyphenyl)methyl]-1-cyclobutylguanidine is COc1cc(C/N=C(\N)NC2CCC2)ccc1C#N.
What is the InChIKey of 2-[(4-cyano-3-methoxyphenyl)methyl]-1-cyclobutylguanidine?
The InChIKey is UTWWLUZRZRHOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-19-13-7-10(5-6-11(13)8-15)9-17-14(16)18-12-3-2-4-12/h5-7,12H,2-4,9H2,1H3,(H3,16,17,18).
What are the key properties of 2-[(4-cyano-3-methoxyphenyl)methyl]-1-cyclobutylguanidine?
2-[(4-cyano-3-methoxyphenyl)methyl]-1-cyclobutylguanidine has a molecular weight of 258.32 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-3-methoxyphenyl)methyl]-1-cyclobutylguanidine is sourced from PubChem (CID 122096183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).