methyl 3-[3-(N-acetyl-4-methoxyanilino)propanoylamino]benzoate

C20H22N2O5 — CID 113129180

IUPACmethyl 3-[3-(N-acetyl-4-methoxyanilino)propanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CCN(C(C)=O)c2ccc(OC)cc2)c1
InChIInChI=1S/C20H22N2O5/c1-14(23)22(17-7-9-18(26-2)10-8-17)12-11-19(24)21-16-6-4-5-15(13-16)20(25)27-3/h4-10,13H,11-12H2,1-3H3,(H,21,24)
InChIKeyHCQBIOLLUULINH-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.86
Rot. Bonds7

About methyl 3-[3-(N-acetyl-4-methoxyanilino)propanoylamino]benzoate

methyl 3-[3-(N-acetyl-4-methoxyanilino)propanoylamino]benzoate (PubChem CID 113129180) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is methyl 3-[3-(N-acetyl-4-methoxyanilino)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-(N-acetyl-4-methoxyanilino)propanoylamino]benzoate
PubChem CID113129180
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Namemethyl 3-[3-(N-acetyl-4-methoxyanilino)propanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CCN(C(C)=O)c2ccc(OC)cc2)c1
InChIInChI=1S/C20H22N2O5/c1-14(23)22(17-7-9-18(26-2)10-8-17)12-11-19(24)21-16-6-4-5-15(13-16)20(25)27-3/h4-10,13H,11-12H2,1-3H3,(H,21,24)
InChIKeyHCQBIOLLUULINH-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

3-(N-acetyl-4-methoxyanilino)-N-(3-bromophenyl)propanamide
CID 113129189
methyl 3-[acetyl-[3-(3-methylanilino)-3-oxopropyl]amino]benzoate
CID 113131394
3-(3-acetamido-N-acetylanilino)-N-(4-methoxyphenyl)propanamide
CID 113131035
methyl 3-[4-(4-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate
CID 53286925
methyl 4-[3-(N,3-diacetylanilino)propanoylamino]benzoate
CID 113130750
methyl 3-[3-(N-acetyl-2,3,4-trifluoroanilino)propanoylamino]benzoate
CID 113135306
3-(N-acetyl-4-methoxyanilino)-N-(4-chlorophenyl)propanamide
CID 113129151
ethyl 4-[acetyl-[3-(4-methoxyanilino)-3-oxopropyl]amino]benzoate
CID 113133372
N-(3-acetamidophenyl)-3-(N,4-diacetylanilino)propanamide
CID 113130904
3-(N-acetyl-3-methylanilino)-N-(4-methoxyphenyl)propanamide
CID 113123854
methyl 4-[acetyl-[2-(3-acetylanilino)-2-oxoethyl]amino]benzoate
CID 113176469
methyl 3-[acetyl-[3-(3-chloro-4-methylanilino)-3-oxopropyl]amino]benzoate
CID 113131424

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(N-acetyl-4-methoxyanilino)propanoylamino]benzoate?
The IUPAC name of methyl 3-[3-(N-acetyl-4-methoxyanilino)propanoylamino]benzoate (CID 113129180) is methyl 3-[3-(N-acetyl-4-methoxyanilino)propanoylamino]benzoate.
What is the SMILES notation for methyl 3-[3-(N-acetyl-4-methoxyanilino)propanoylamino]benzoate?
The canonical SMILES for methyl 3-[3-(N-acetyl-4-methoxyanilino)propanoylamino]benzoate is COC(=O)c1cccc(NC(=O)CCN(C(C)=O)c2ccc(OC)cc2)c1.
What is the InChIKey of methyl 3-[3-(N-acetyl-4-methoxyanilino)propanoylamino]benzoate?
The InChIKey is HCQBIOLLUULINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-14(23)22(17-7-9-18(26-2)10-8-17)12-11-19(24)21-16-6-4-5-15(13-16)20(25)27-3/h4-10,13H,11-12H2,1-3H3,(H,21,24).
What are the key properties of methyl 3-[3-(N-acetyl-4-methoxyanilino)propanoylamino]benzoate?
methyl 3-[3-(N-acetyl-4-methoxyanilino)propanoylamino]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-[3-(N-acetyl-4-methoxyanilino)propanoylamino]benzoate is sourced from PubChem (CID 113129180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).