[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate

C22H26N2O6 — CID 55420565

IUPAC[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate
SMILESCOc1ccc(CNC(=O)C(C)OC(=O)CNC(=O)Cc2ccccc2)cc1OC
InChIInChI=1S/C22H26N2O6/c1-15(22(27)24-13-17-9-10-18(28-2)19(11-17)29-3)30-21(26)14-23-20(25)12-16-7-5-4-6-8-16/h4-11,15H,12-14H2,1-3H3,(H,23,25)(H,24,27)
InChIKeyIUQYDAWAHGMXMD-UHFFFAOYSA-N
MW414.46 g/mol
LogP1.61
Rot. Bonds10

About [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate

[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate (PubChem CID 55420565) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate.

Molecular Properties

Compound Name[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate
PubChem CID55420565
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate
SMILESCOc1ccc(CNC(=O)C(C)OC(=O)CNC(=O)Cc2ccccc2)cc1OC
InChIInChI=1S/C22H26N2O6/c1-15(22(27)24-13-17-9-10-18(28-2)19(11-17)29-3)30-21(26)14-23-20(25)12-16-7-5-4-6-8-16/h4-11,15H,12-14H2,1-3H3,(H,23,25)(H,24,27)
InChIKeyIUQYDAWAHGMXMD-UHFFFAOYSA-N
XLogP1.61
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate with MolForge

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Related Compounds

[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate
CID 8736269
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate
CID 9061428
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
CID 8954507
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate
CID 8523677
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate
CID 8736203
[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-methylpentanoate
CID 8575816
[1-(benzylamino)-1-oxopropan-2-yl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
CID 55320288
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667211
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667212
[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(5-chloro-2-methoxyphenyl)acetate
CID 8617140
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 55419475
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate
CID 55419304

Frequently Asked Questions

What is the IUPAC name of [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate?
The IUPAC name of [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate (CID 55420565) is [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate.
What is the SMILES notation for [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate?
The canonical SMILES for [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate is COc1ccc(CNC(=O)C(C)OC(=O)CNC(=O)Cc2ccccc2)cc1OC.
What is the InChIKey of [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate?
The InChIKey is IUQYDAWAHGMXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-15(22(27)24-13-17-9-10-18(28-2)19(11-17)29-3)30-21(26)14-23-20(25)12-16-7-5-4-6-8-16/h4-11,15H,12-14H2,1-3H3,(H,23,25)(H,24,27).
What are the key properties of [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate?
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate has a molecular weight of 414.46 g/mol, XLogP of 1.61, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate is sourced from PubChem (CID 55420565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).