methyl 5-[[[amino-(cyclobutylamino)methylidene]amino]methyl]furan-2-carboxylate

C12H17N3O3 — CID 122095583

IUPACmethyl 5-[[[amino-(cyclobutylamino)methylidene]amino]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C/N=C(\N)NC2CCC2)o1
InChIInChI=1S/C12H17N3O3/c1-17-11(16)10-6-5-9(18-10)7-14-12(13)15-8-3-2-4-8/h5-6,8H,2-4,7H2,1H3,(H3,13,14,15)
InChIKeyQWSZLDXTGVQBOI-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.02
Rot. Bonds4

About methyl 5-[[[amino-(cyclobutylamino)methylidene]amino]methyl]furan-2-carboxylate

methyl 5-[[[amino-(cyclobutylamino)methylidene]amino]methyl]furan-2-carboxylate (PubChem CID 122095583) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is methyl 5-[[[amino-(cyclobutylamino)methylidene]amino]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[[amino-(cyclobutylamino)methylidene]amino]methyl]furan-2-carboxylate
PubChem CID122095583
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Namemethyl 5-[[[amino-(cyclobutylamino)methylidene]amino]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C/N=C(\N)NC2CCC2)o1
InChIInChI=1S/C12H17N3O3/c1-17-11(16)10-6-5-9(18-10)7-14-12(13)15-8-3-2-4-8/h5-6,8H,2-4,7H2,1H3,(H3,13,14,15)
InChIKeyQWSZLDXTGVQBOI-UHFFFAOYSA-N
XLogP1.02
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-cyclopentyl-2-[(5-methylfuran-2-yl)methyl]guanidine
CID 62525249
methyl 5-[(cyclobutylmethylamino)methyl]furan-2-carboxylate
CID 43775265
5-[[[amino-(propan-2-ylamino)methylidene]amino]methyl]furan-2-carboxamide
CID 119151879
4-[[[amino-(cyclohexylamino)methylidene]amino]methyl]benzamide
CID 111030194
1-cyclobutyl-2-[(4-iodo-3-methylphenyl)methyl]guanidine
CID 122095889
methyl 5-[[(E)-[amino(cyclopentyl)methylidene]amino]oxymethyl]furan-2-carboxylate
CID 86776833
2-[(4-cyano-3-methoxyphenyl)methyl]-1-cyclobutylguanidine
CID 122096183
methyl 5-[[(3-ethylcyclohexyl)amino]methyl]furan-2-carboxylate
CID 64743370
1-cyclobutyl-2-[(3-methyl-4-sulfamoylphenyl)methyl]guanidine
CID 122095671
2-[(3-bromo-4-methoxyphenyl)methyl]-1-cyclohexylguanidine;hydroiodide
CID 111095617
methyl 4-[[5-(cyclododecylcarbamoyl)furan-2-yl]methoxy]benzoate
CID 17024109
methyl 5-[[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]methyl]furan-2-carboxylate
CID 120994216

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[amino-(cyclobutylamino)methylidene]amino]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[[amino-(cyclobutylamino)methylidene]amino]methyl]furan-2-carboxylate (CID 122095583) is methyl 5-[[[amino-(cyclobutylamino)methylidene]amino]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[[amino-(cyclobutylamino)methylidene]amino]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[[amino-(cyclobutylamino)methylidene]amino]methyl]furan-2-carboxylate is COC(=O)c1ccc(C/N=C(\N)NC2CCC2)o1.
What is the InChIKey of methyl 5-[[[amino-(cyclobutylamino)methylidene]amino]methyl]furan-2-carboxylate?
The InChIKey is QWSZLDXTGVQBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-17-11(16)10-6-5-9(18-10)7-14-12(13)15-8-3-2-4-8/h5-6,8H,2-4,7H2,1H3,(H3,13,14,15).
What are the key properties of methyl 5-[[[amino-(cyclobutylamino)methylidene]amino]methyl]furan-2-carboxylate?
methyl 5-[[[amino-(cyclobutylamino)methylidene]amino]methyl]furan-2-carboxylate has a molecular weight of 251.29 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[amino-(cyclobutylamino)methylidene]amino]methyl]furan-2-carboxylate is sourced from PubChem (CID 122095583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).