[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxopiperidin-1-yl)benzoate

C24H28N2O6 — CID 55441673

IUPAC[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxopiperidin-1-yl)benzoate
SMILESCOc1ccc(CNC(=O)C(C)OC(=O)c2ccc(N3CCCCC3=O)cc2)cc1OC
InChIInChI=1S/C24H28N2O6/c1-16(23(28)25-15-17-7-12-20(30-2)21(14-17)31-3)32-24(29)18-8-10-19(11-9-18)26-13-5-4-6-22(26)27/h7-12,14,16H,4-6,13,15H2,1-3H3,(H,25,28)
InChIKeyJMBVVHIYAVMFRM-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.08
Rot. Bonds8

About [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxopiperidin-1-yl)benzoate

[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxopiperidin-1-yl)benzoate (PubChem CID 55441673) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxopiperidin-1-yl)benzoate.

Molecular Properties

Compound Name[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxopiperidin-1-yl)benzoate
PubChem CID55441673
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Name[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxopiperidin-1-yl)benzoate
SMILESCOc1ccc(CNC(=O)C(C)OC(=O)c2ccc(N3CCCCC3=O)cc2)cc1OC
InChIInChI=1S/C24H28N2O6/c1-16(23(28)25-15-17-7-12-20(30-2)21(14-17)31-3)32-24(29)18-8-10-19(11-9-18)26-13-5-4-6-22(26)27/h7-12,14,16H,4-6,13,15H2,1-3H3,(H,25,28)
InChIKeyJMBVVHIYAVMFRM-UHFFFAOYSA-N
XLogP3.08
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxopiperidin-1-yl)benzoate with MolForge

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Related Compounds

[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 8544713
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 55416557
3,4-dimethoxy-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide
CID 8588467
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(2-oxopiperidin-1-yl)benzoate
CID 55441655
N-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(2-oxopiperidin-1-yl)benzamide
CID 75414586
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 42902540
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7952863
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 55321316
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111201809
[(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7952821
N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 46486165
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
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Frequently Asked Questions

What is the IUPAC name of [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxopiperidin-1-yl)benzoate?
The IUPAC name of [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxopiperidin-1-yl)benzoate (CID 55441673) is [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxopiperidin-1-yl)benzoate.
What is the SMILES notation for [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxopiperidin-1-yl)benzoate?
The canonical SMILES for [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxopiperidin-1-yl)benzoate is COc1ccc(CNC(=O)C(C)OC(=O)c2ccc(N3CCCCC3=O)cc2)cc1OC.
What is the InChIKey of [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxopiperidin-1-yl)benzoate?
The InChIKey is JMBVVHIYAVMFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-16(23(28)25-15-17-7-12-20(30-2)21(14-17)31-3)32-24(29)18-8-10-19(11-9-18)26-13-5-4-6-22(26)27/h7-12,14,16H,4-6,13,15H2,1-3H3,(H,25,28).
What are the key properties of [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxopiperidin-1-yl)benzoate?
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxopiperidin-1-yl)benzoate has a molecular weight of 440.50 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 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] 4-(2-oxopiperidin-1-yl)benzoate is sourced from PubChem (CID 55441673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).