methyl 4-[3-(N,3-diacetylanilino)propanoylamino]benzoate

C21H22N2O5 — CID 113130750

IUPACmethyl 4-[3-(N,3-diacetylanilino)propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCN(C(C)=O)c2cccc(C(C)=O)c2)cc1
InChIInChI=1S/C21H22N2O5/c1-14(24)17-5-4-6-19(13-17)23(15(2)25)12-11-20(26)22-18-9-7-16(8-10-18)21(27)28-3/h4-10,13H,11-12H2,1-3H3,(H,22,26)
InChIKeyHYDHTGLGVKDAPH-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.06
Rot. Bonds7

About methyl 4-[3-(N,3-diacetylanilino)propanoylamino]benzoate

methyl 4-[3-(N,3-diacetylanilino)propanoylamino]benzoate (PubChem CID 113130750) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is methyl 4-[3-(N,3-diacetylanilino)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(N,3-diacetylanilino)propanoylamino]benzoate
PubChem CID113130750
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Namemethyl 4-[3-(N,3-diacetylanilino)propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCN(C(C)=O)c2cccc(C(C)=O)c2)cc1
InChIInChI=1S/C21H22N2O5/c1-14(24)17-5-4-6-19(13-17)23(15(2)25)12-11-20(26)22-18-9-7-16(8-10-18)21(27)28-3/h4-10,13H,11-12H2,1-3H3,(H,22,26)
InChIKeyHYDHTGLGVKDAPH-UHFFFAOYSA-N
XLogP3.06
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[acetyl-[3-(3-methylanilino)-3-oxopropyl]amino]benzoate
CID 113131394
methyl 3-[acetyl-[3-(3-chloro-4-methylanilino)-3-oxopropyl]amino]benzoate
CID 113131424
methyl 4-[acetyl-[3-(4-methylanilino)-3-oxopropyl]amino]benzoate
CID 113131524
methyl 4-[3-[acetyl(1,3-benzodioxol-5-yl)amino]propanoylamino]benzoate
CID 113132944
methyl 3-[acetyl-[3-(2-methylanilino)-3-oxopropyl]amino]benzoate
CID 113131393
methyl 3-[3-(N-acetyl-4-methoxyanilino)propanoylamino]benzoate
CID 113129180
N-(3-cyanophenyl)-3-(N,3-diacetylanilino)propanamide
CID 113130769
N-(3-acetamidophenyl)-3-(N,4-diacetylanilino)propanamide
CID 113130904
3-(3-acetamido-N-acetylanilino)-N-(4-methoxyphenyl)propanamide
CID 113131035
methyl 3-[acetyl-[3-(2-methoxyanilino)-3-oxopropyl]amino]benzoate
CID 113131426
methyl 4-[acetyl-[2-(3-acetylanilino)-2-oxoethyl]amino]benzoate
CID 113176469
methyl 4-[3-(N-acetyl-2-ethylanilino)propanoylamino]benzoate
CID 113125293

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(N,3-diacetylanilino)propanoylamino]benzoate?
The IUPAC name of methyl 4-[3-(N,3-diacetylanilino)propanoylamino]benzoate (CID 113130750) is methyl 4-[3-(N,3-diacetylanilino)propanoylamino]benzoate.
What is the SMILES notation for methyl 4-[3-(N,3-diacetylanilino)propanoylamino]benzoate?
The canonical SMILES for methyl 4-[3-(N,3-diacetylanilino)propanoylamino]benzoate is COC(=O)c1ccc(NC(=O)CCN(C(C)=O)c2cccc(C(C)=O)c2)cc1.
What is the InChIKey of methyl 4-[3-(N,3-diacetylanilino)propanoylamino]benzoate?
The InChIKey is HYDHTGLGVKDAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-14(24)17-5-4-6-19(13-17)23(15(2)25)12-11-20(26)22-18-9-7-16(8-10-18)21(27)28-3/h4-10,13H,11-12H2,1-3H3,(H,22,26).
What are the key properties of methyl 4-[3-(N,3-diacetylanilino)propanoylamino]benzoate?
methyl 4-[3-(N,3-diacetylanilino)propanoylamino]benzoate has a molecular weight of 382.42 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(N,3-diacetylanilino)propanoylamino]benzoate is sourced from PubChem (CID 113130750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).