methyl 5-[(3,5-dimethylanilino)methyl]-2-methylfuran-3-carboxylate

C16H19NO3 — CID 43222394

IUPACmethyl 5-[(3,5-dimethylanilino)methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CNc2cc(C)cc(C)c2)oc1C
InChIInChI=1S/C16H19NO3/c1-10-5-11(2)7-13(6-10)17-9-14-8-15(12(3)20-14)16(18)19-4/h5-8,17H,9H2,1-4H3
InChIKeyHIYDIVZLACEQQF-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.60
Rot. Bonds4

About methyl 5-[(3,5-dimethylanilino)methyl]-2-methylfuran-3-carboxylate

methyl 5-[(3,5-dimethylanilino)methyl]-2-methylfuran-3-carboxylate (PubChem CID 43222394) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is methyl 5-[(3,5-dimethylanilino)methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3,5-dimethylanilino)methyl]-2-methylfuran-3-carboxylate
PubChem CID43222394
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Namemethyl 5-[(3,5-dimethylanilino)methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CNc2cc(C)cc(C)c2)oc1C
InChIInChI=1S/C16H19NO3/c1-10-5-11(2)7-13(6-10)17-9-14-8-15(12(3)20-14)16(18)19-4/h5-8,17H,9H2,1-4H3
InChIKeyHIYDIVZLACEQQF-UHFFFAOYSA-N
XLogP3.60
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[(2-chloro-4-methylanilino)methyl]-2-methylfuran-3-carboxylate
CID 37477190
methyl 5-[(3-iodoanilino)methyl]-2-methylfuran-3-carboxylate
CID 43222423
methyl 5-[[(4-methoxycarbonyl-5-methylfuran-2-yl)methylcarbamoylamino]methyl]-2-methylfuran-3-carboxylate
CID 51116970
methyl 5-[(4-bromo-2,6-dichloroanilino)methyl]-2-methylfuran-3-carboxylate
CID 43773757
methyl 5-[[3-(dimethylamino)anilino]methyl]-2-methylfuran-3-carboxylate
CID 78914081
methyl 2-methyl-5-[(3-methylpentan-3-ylamino)methyl]furan-3-carboxylate
CID 113253716
methyl 2-methyl-5-[(2-methylanilino)methyl]furan-3-carboxylate
CID 43222319
methyl 2-methyl-5-[[(1-propan-2-ylpyrazol-4-yl)amino]methyl]furan-3-carboxylate
CID 62903014
methyl 5-[(1H-indazol-5-ylamino)methyl]-2-methylfuran-3-carboxylate
CID 43230989
methyl 5-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-2-methylfuran-3-carboxylate
CID 114985528
3-[(4-methoxycarbonyl-5-methylfuran-2-yl)methylamino]propanoic acid
CID 43774846
methyl 5-[[[2-(tert-butylamino)-2-oxoethyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 115278913

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3,5-dimethylanilino)methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[(3,5-dimethylanilino)methyl]-2-methylfuran-3-carboxylate (CID 43222394) is methyl 5-[(3,5-dimethylanilino)methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[(3,5-dimethylanilino)methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[(3,5-dimethylanilino)methyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(CNc2cc(C)cc(C)c2)oc1C.
What is the InChIKey of methyl 5-[(3,5-dimethylanilino)methyl]-2-methylfuran-3-carboxylate?
The InChIKey is HIYDIVZLACEQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-10-5-11(2)7-13(6-10)17-9-14-8-15(12(3)20-14)16(18)19-4/h5-8,17H,9H2,1-4H3.
What are the key properties of methyl 5-[(3,5-dimethylanilino)methyl]-2-methylfuran-3-carboxylate?
methyl 5-[(3,5-dimethylanilino)methyl]-2-methylfuran-3-carboxylate has a molecular weight of 273.33 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3,5-dimethylanilino)methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 43222394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).