[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

C22H26N2O6 — CID 8646726

IUPAC[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCOc1ccc(CNC(=O)COC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C22H26N2O6/c1-22(2,3)30-21(27)24-17-9-7-16(8-10-17)20(26)29-14-19(25)23-13-15-5-11-18(28-4)12-6-15/h5-12H,13-14H2,1-4H3,(H,23,25)(H,24,27)
InChIKeySWXNCRAPFJQFET-UHFFFAOYSA-N
MW414.46 g/mol
LogP3.52
Rot. Bonds7

About [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (PubChem CID 8646726) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.

Molecular Properties

Compound Name[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
PubChem CID8646726
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCOc1ccc(CNC(=O)COC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C22H26N2O6/c1-22(2,3)30-21(27)24-17-9-7-16(8-10-17)20(26)29-14-19(25)23-13-15-5-11-18(28-4)12-6-15/h5-12H,13-14H2,1-4H3,(H,23,25)(H,24,27)
InChIKeySWXNCRAPFJQFET-UHFFFAOYSA-N
XLogP3.52
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate with MolForge

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Related Compounds

[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646638
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519513
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646997
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 2563668
methyl 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoate
CID 26688501
methyl 4-[(4-methoxyanilino)methyl]benzoate;hydrochloride
CID 141308228
N-[(4-methoxyphenyl)methyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604876
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646896
tert-butyl N-[4-[2-[(4-hydroxyphenyl)methylamino]-2-oxoethyl]phenyl]carbamate
CID 78847906
methyl 4-[[(4-methoxyphenyl)carbamoylamino]methyl]benzoate
CID 34667949
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646798
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 2406119

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The IUPAC name of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (CID 8646726) is [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.
What is the SMILES notation for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The canonical SMILES for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is COc1ccc(CNC(=O)COC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The InChIKey is SWXNCRAPFJQFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-22(2,3)30-21(27)24-17-9-7-16(8-10-17)20(26)29-14-19(25)23-13-15-5-11-18(28-4)12-6-15/h5-12H,13-14H2,1-4H3,(H,23,25)(H,24,27).
What are the key properties of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate has a molecular weight of 414.46 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is sourced from PubChem (CID 8646726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).