methyl 5-[[2-(3-methylcyclohexyl)ethylamino]methyl]furan-3-carboxylate

C16H25NO3 — CID 104586293

IUPACmethyl 5-[[2-(3-methylcyclohexyl)ethylamino]methyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(CNCCC2CCCC(C)C2)c1
InChIInChI=1S/C16H25NO3/c1-12-4-3-5-13(8-12)6-7-17-10-15-9-14(11-20-15)16(18)19-2/h9,11-13,17H,3-8,10H2,1-2H3
InChIKeyKTKHWWMFVAHPEK-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.37
Rot. Bonds6

About methyl 5-[[2-(3-methylcyclohexyl)ethylamino]methyl]furan-3-carboxylate

methyl 5-[[2-(3-methylcyclohexyl)ethylamino]methyl]furan-3-carboxylate (PubChem CID 104586293) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is methyl 5-[[2-(3-methylcyclohexyl)ethylamino]methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-(3-methylcyclohexyl)ethylamino]methyl]furan-3-carboxylate
PubChem CID104586293
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Namemethyl 5-[[2-(3-methylcyclohexyl)ethylamino]methyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(CNCCC2CCCC(C)C2)c1
InChIInChI=1S/C16H25NO3/c1-12-4-3-5-13(8-12)6-7-17-10-15-9-14(11-20-15)16(18)19-2/h9,11-13,17H,3-8,10H2,1-2H3
InChIKeyKTKHWWMFVAHPEK-UHFFFAOYSA-N
XLogP3.37
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[(2-cyclopropylethylamino)methyl]furan-3-carboxylate
CID 104586453
methyl 5-[[2-(oxolan-2-yl)ethylamino]methyl]furan-3-carboxylate
CID 104585942
methyl 5-[[[3-(cyclopropylamino)-3-oxopropyl]amino]methyl]furan-3-carboxylate
CID 104586101
methyl 5-[[(3-methylcyclobutyl)amino]methyl]furan-3-carboxylate
CID 104586483
methyl 5-[(3-cyclohexyloxypropylamino)methyl]furan-3-carboxylate
CID 104585865
methyl 5-[[[3-oxo-3-(propan-2-ylamino)propyl]amino]methyl]furan-3-carboxylate
CID 104585949
methyl 5-[[(3,5-dimethylcyclohexyl)amino]methyl]furan-3-carboxylate
CID 104586345
methyl 5-[(2-sulfamoylethylamino)methyl]furan-3-carboxylate
CID 104608224
methyl 5-[[(2-hydroxycyclohexyl)methylamino]methyl]furan-3-carboxylate
CID 104586370
methyl 5-[[2-(2-hydroxyethoxy)ethylamino]methyl]furan-3-carboxylate
CID 104585806
methyl 5-[(2-cyanoethylamino)methyl]furan-3-carboxylate
CID 104608135
methyl 5-[[[3-(dimethylamino)-3-oxopropyl]amino]methyl]furan-3-carboxylate
CID 104586143

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-(3-methylcyclohexyl)ethylamino]methyl]furan-3-carboxylate?
The IUPAC name of methyl 5-[[2-(3-methylcyclohexyl)ethylamino]methyl]furan-3-carboxylate (CID 104586293) is methyl 5-[[2-(3-methylcyclohexyl)ethylamino]methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 5-[[2-(3-methylcyclohexyl)ethylamino]methyl]furan-3-carboxylate?
The canonical SMILES for methyl 5-[[2-(3-methylcyclohexyl)ethylamino]methyl]furan-3-carboxylate is COC(=O)c1coc(CNCCC2CCCC(C)C2)c1.
What is the InChIKey of methyl 5-[[2-(3-methylcyclohexyl)ethylamino]methyl]furan-3-carboxylate?
The InChIKey is KTKHWWMFVAHPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-12-4-3-5-13(8-12)6-7-17-10-15-9-14(11-20-15)16(18)19-2/h9,11-13,17H,3-8,10H2,1-2H3.
What are the key properties of methyl 5-[[2-(3-methylcyclohexyl)ethylamino]methyl]furan-3-carboxylate?
methyl 5-[[2-(3-methylcyclohexyl)ethylamino]methyl]furan-3-carboxylate has a molecular weight of 279.38 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-(3-methylcyclohexyl)ethylamino]methyl]furan-3-carboxylate is sourced from PubChem (CID 104586293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).