[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate

C21H26N2O6 — CID 46544743

IUPAC[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
SMILESCN(Cc1ccco1)C(=O)COC(=O)c1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H26N2O6/c1-21(2,3)29-20(26)22-12-15-7-9-16(10-8-15)19(25)28-14-18(24)23(4)13-17-6-5-11-27-17/h5-11H,12-14H2,1-4H3,(H,22,26)
InChIKeyASWTVUJMSHRCQW-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.12
Rot. Bonds7

About [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate

[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate (PubChem CID 46544743) has the molecular formula C21H26N2O6 and a molecular weight of 402.45 g/mol. Its IUPAC name is [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate.

Molecular Properties

Compound Name[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
PubChem CID46544743
Molecular FormulaC21H26N2O6
Molecular Weight402.45 g/mol
Exact Mass402.18
IUPAC Name[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
SMILESCN(Cc1ccco1)C(=O)COC(=O)c1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H26N2O6/c1-21(2,3)29-20(26)22-12-15-7-9-16(10-8-15)19(25)28-14-18(24)23(4)13-17-6-5-11-27-17/h5-11H,12-14H2,1-4H3,(H,22,26)
InChIKeyASWTVUJMSHRCQW-UHFFFAOYSA-N
XLogP3.12
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate with MolForge

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Related Compounds

[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 46827614
ethyl 4-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethoxy]benzoate
CID 78765345
[2-[[2-(furan-2-ylmethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8508141
ethyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]methyl]benzoate
CID 108864585
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-[(4-fluorophenyl)methoxy]benzoate
CID 30992535
tert-butyl N-[[4-[(diaminoamino)methyl]phenyl]methyl]carbamate
CID 166772321
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 55304439
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 7224215
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4,4,4-trifluoro-3-hydroxy-3-methylbutanoate
CID 56806663
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 30549692
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 30563009
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate
CID 30552687

Frequently Asked Questions

What is the IUPAC name of [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate?
The IUPAC name of [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate (CID 46544743) is [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate.
What is the SMILES notation for [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate?
The canonical SMILES for [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate is CN(Cc1ccco1)C(=O)COC(=O)c1ccc(CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate?
The InChIKey is ASWTVUJMSHRCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6/c1-21(2,3)29-20(26)22-12-15-7-9-16(10-8-15)19(25)28-14-18(24)23(4)13-17-6-5-11-27-17/h5-11H,12-14H2,1-4H3,(H,22,26).
What are the key properties of [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate?
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate has a molecular weight of 402.45 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate is sourced from PubChem (CID 46544743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).