methyl 5-[[(5-chloro-2-methoxyphenyl)methyl-methylamino]methyl]-2-methylfuran-3-carboxylate

C17H20ClNO4 — CID 35115828

IUPACmethyl 5-[[(5-chloro-2-methoxyphenyl)methyl-methylamino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CN(C)Cc2cc(Cl)ccc2OC)oc1C
InChIInChI=1S/C17H20ClNO4/c1-11-15(17(20)22-4)8-14(23-11)10-19(2)9-12-7-13(18)5-6-16(12)21-3/h5-8H,9-10H2,1-4H3
InChIKeyXLCIUVGJFPCKAT-UHFFFAOYSA-N
MW337.80 g/mol
LogP3.67
Rot. Bonds6

About methyl 5-[[(5-chloro-2-methoxyphenyl)methyl-methylamino]methyl]-2-methylfuran-3-carboxylate

methyl 5-[[(5-chloro-2-methoxyphenyl)methyl-methylamino]methyl]-2-methylfuran-3-carboxylate (PubChem CID 35115828) has the molecular formula C17H20ClNO4 and a molecular weight of 337.80 g/mol. Its IUPAC name is methyl 5-[[(5-chloro-2-methoxyphenyl)methyl-methylamino]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(5-chloro-2-methoxyphenyl)methyl-methylamino]methyl]-2-methylfuran-3-carboxylate
PubChem CID35115828
Molecular FormulaC17H20ClNO4
Molecular Weight337.80 g/mol
Exact Mass337.11
IUPAC Namemethyl 5-[[(5-chloro-2-methoxyphenyl)methyl-methylamino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CN(C)Cc2cc(Cl)ccc2OC)oc1C
InChIInChI=1S/C17H20ClNO4/c1-11-15(17(20)22-4)8-14(23-11)10-19(2)9-12-7-13(18)5-6-16(12)21-3/h5-8H,9-10H2,1-4H3
InChIKeyXLCIUVGJFPCKAT-UHFFFAOYSA-N
XLogP3.67
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.80
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[[(2-methoxyphenyl)methyl-methylamino]methyl]-2-methylfuran-3-carboxylate
CID 78789892
methyl 2-methyl-5-[[methyl-[(2-methylphenyl)methyl]amino]methyl]furan-3-carboxylate
CID 78789914
methyl 2-methyl-5-[[methyl-[(4-methylphenyl)methyl]amino]methyl]furan-3-carboxylate
CID 78790048
methyl 5-[[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylate
CID 55461550
methyl 5-[(4-chloro-2-iodoanilino)methyl]-2-methylfuran-3-carboxylate
CID 107631953
methyl 5-[[cyclopropyl-[(2-methoxyphenyl)methyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 78899184
methyl 5-[[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]methyl]-2-methylfuran-3-carboxylate
CID 9222565
methyl 5-[[2-hydroxypropyl(propan-2-yl)amino]methyl]-2-methylfuran-3-carboxylate
CID 111107898
methyl 5-[(4-chlorobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate
CID 2481052
methyl 5-[[(3-chloro-4-hydroxybenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylate
CID 31710740
methyl 5-[[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 111281759
methyl 5-[[cyclohexyl(methyl)amino]methyl]-2-methylfuran-3-carboxylate
CID 39903877

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(5-chloro-2-methoxyphenyl)methyl-methylamino]methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[(5-chloro-2-methoxyphenyl)methyl-methylamino]methyl]-2-methylfuran-3-carboxylate (CID 35115828) is methyl 5-[[(5-chloro-2-methoxyphenyl)methyl-methylamino]methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[(5-chloro-2-methoxyphenyl)methyl-methylamino]methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[(5-chloro-2-methoxyphenyl)methyl-methylamino]methyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(CN(C)Cc2cc(Cl)ccc2OC)oc1C.
What is the InChIKey of methyl 5-[[(5-chloro-2-methoxyphenyl)methyl-methylamino]methyl]-2-methylfuran-3-carboxylate?
The InChIKey is XLCIUVGJFPCKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO4/c1-11-15(17(20)22-4)8-14(23-11)10-19(2)9-12-7-13(18)5-6-16(12)21-3/h5-8H,9-10H2,1-4H3.
What are the key properties of methyl 5-[[(5-chloro-2-methoxyphenyl)methyl-methylamino]methyl]-2-methylfuran-3-carboxylate?
methyl 5-[[(5-chloro-2-methoxyphenyl)methyl-methylamino]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 337.80 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(5-chloro-2-methoxyphenyl)methyl-methylamino]methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 35115828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).