methyl 3-[acetyl-[3-(2-methoxyanilino)-3-oxopropyl]amino]benzoate

C20H22N2O5 — CID 113131426

IUPACmethyl 3-[acetyl-[3-(2-methoxyanilino)-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1cccc(N(CCC(=O)Nc2ccccc2OC)C(C)=O)c1
InChIInChI=1S/C20H22N2O5/c1-14(23)22(16-8-6-7-15(13-16)20(25)27-3)12-11-19(24)21-17-9-4-5-10-18(17)26-2/h4-10,13H,11-12H2,1-3H3,(H,21,24)
InChIKeyWVEHWSHMVNFOIG-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.86
Rot. Bonds7

About methyl 3-[acetyl-[3-(2-methoxyanilino)-3-oxopropyl]amino]benzoate

methyl 3-[acetyl-[3-(2-methoxyanilino)-3-oxopropyl]amino]benzoate (PubChem CID 113131426) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is methyl 3-[acetyl-[3-(2-methoxyanilino)-3-oxopropyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[acetyl-[3-(2-methoxyanilino)-3-oxopropyl]amino]benzoate
PubChem CID113131426
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Namemethyl 3-[acetyl-[3-(2-methoxyanilino)-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1cccc(N(CCC(=O)Nc2ccccc2OC)C(C)=O)c1
InChIInChI=1S/C20H22N2O5/c1-14(23)22(16-8-6-7-15(13-16)20(25)27-3)12-11-19(24)21-17-9-4-5-10-18(17)26-2/h4-10,13H,11-12H2,1-3H3,(H,21,24)
InChIKeyWVEHWSHMVNFOIG-UHFFFAOYSA-N
XLogP2.86
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[acetyl-[3-(2-ethoxyanilino)-3-oxopropyl]amino]benzoate
CID 113131429
methyl 3-[acetyl-[3-(2-methylanilino)-3-oxopropyl]amino]benzoate
CID 113131393
3-(N-acetyl-3,5-dimethylanilino)-N-(2-methoxyphenyl)propanamide
CID 113124754
methyl 3-[acetyl-[3-(3-methylanilino)-3-oxopropyl]amino]benzoate
CID 113131394
3-(N-acetyl-3-methoxyanilino)-N-(2-propan-2-yloxyphenyl)propanamide
CID 113128994
methyl 4-[3-(N,3-diacetylanilino)propanoylamino]benzoate
CID 113130750
methyl 3-[acetyl-[3-(3-chloro-4-methylanilino)-3-oxopropyl]amino]benzoate
CID 113131424
3-(N-acetyl-3-methylanilino)-N-(2,5-dimethoxyphenyl)propanamide
CID 113123860
methyl 3-[3-(N-acetyl-4-methoxyanilino)propanoylamino]benzoate
CID 113129180
3-(3-acetamido-N-acetylanilino)-N-(2,4-dimethoxyphenyl)propanamide
CID 113131042
methyl 4-[acetyl-[3-(2-fluoroanilino)-3-oxopropyl]amino]benzoate
CID 113131545
3-(N-acetyl-4-piperidin-1-ylanilino)-N-(2-methoxyphenyl)propanamide
CID 113132097

Frequently Asked Questions

What is the IUPAC name of methyl 3-[acetyl-[3-(2-methoxyanilino)-3-oxopropyl]amino]benzoate?
The IUPAC name of methyl 3-[acetyl-[3-(2-methoxyanilino)-3-oxopropyl]amino]benzoate (CID 113131426) is methyl 3-[acetyl-[3-(2-methoxyanilino)-3-oxopropyl]amino]benzoate.
What is the SMILES notation for methyl 3-[acetyl-[3-(2-methoxyanilino)-3-oxopropyl]amino]benzoate?
The canonical SMILES for methyl 3-[acetyl-[3-(2-methoxyanilino)-3-oxopropyl]amino]benzoate is COC(=O)c1cccc(N(CCC(=O)Nc2ccccc2OC)C(C)=O)c1.
What is the InChIKey of methyl 3-[acetyl-[3-(2-methoxyanilino)-3-oxopropyl]amino]benzoate?
The InChIKey is WVEHWSHMVNFOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-14(23)22(16-8-6-7-15(13-16)20(25)27-3)12-11-19(24)21-17-9-4-5-10-18(17)26-2/h4-10,13H,11-12H2,1-3H3,(H,21,24).
What are the key properties of methyl 3-[acetyl-[3-(2-methoxyanilino)-3-oxopropyl]amino]benzoate?
methyl 3-[acetyl-[3-(2-methoxyanilino)-3-oxopropyl]amino]benzoate has a molecular weight of 370.41 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[acetyl-[3-(2-methoxyanilino)-3-oxopropyl]amino]benzoate is sourced from PubChem (CID 113131426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).