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

C21H24N2O5 — CID 113131429

IUPACmethyl 3-[acetyl-[3-(2-ethoxyanilino)-3-oxopropyl]amino]benzoate
SMILESCCOc1ccccc1NC(=O)CCN(C(C)=O)c1cccc(C(=O)OC)c1
InChIInChI=1S/C21H24N2O5/c1-4-28-19-11-6-5-10-18(19)22-20(25)12-13-23(15(2)24)17-9-7-8-16(14-17)21(26)27-3/h5-11,14H,4,12-13H2,1-3H3,(H,22,25)
InChIKeyUXGSGUSQQDEILN-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.25
Rot. Bonds8

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

methyl 3-[acetyl-[3-(2-ethoxyanilino)-3-oxopropyl]amino]benzoate (PubChem CID 113131429) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is methyl 3-[acetyl-[3-(2-ethoxyanilino)-3-oxopropyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[acetyl-[3-(2-ethoxyanilino)-3-oxopropyl]amino]benzoate
PubChem CID113131429
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Namemethyl 3-[acetyl-[3-(2-ethoxyanilino)-3-oxopropyl]amino]benzoate
SMILESCCOc1ccccc1NC(=O)CCN(C(C)=O)c1cccc(C(=O)OC)c1
InChIInChI=1S/C21H24N2O5/c1-4-28-19-11-6-5-10-18(19)22-20(25)12-13-23(15(2)24)17-9-7-8-16(14-17)21(26)27-3/h5-11,14H,4,12-13H2,1-3H3,(H,22,25)
InChIKeyUXGSGUSQQDEILN-UHFFFAOYSA-N
XLogP3.25
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[acetyl-[3-(2-methoxyanilino)-3-oxopropyl]amino]benzoate
CID 113131426
methyl 3-[acetyl-[3-(2-methylanilino)-3-oxopropyl]amino]benzoate
CID 113131393
3-(N-acetyl-3,5-dichloroanilino)-N-(2-ethoxyphenyl)propanamide
CID 113134137
3-(N-acetyl-2-ethoxyanilino)-N-(2-ethoxyphenyl)propanamide
CID 113129327
3-(N-acetyl-2,6-diethylanilino)-N-(2-ethoxyphenyl)propanamide
CID 113126212
3-(N-acetyl-4-propan-2-ylanilino)-N-(2-ethoxyphenyl)propanamide
CID 113125924
methyl 3-[acetyl-[3-(3-methylanilino)-3-oxopropyl]amino]benzoate
CID 113131394
3-O-[2-(2-ethoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860631
2-(N-acetyl-3-methoxyanilino)-N-(2-ethoxyphenyl)acetamide
CID 113173424
3-(N-acetyl-2-methoxy-5-methylanilino)-N-(2-ethoxyphenyl)propanamide
CID 113129639
3-(N-acetyl-2,4-dimethoxyanilino)-N-(2-ethoxyphenyl)propanamide
CID 113130157
methyl 4-[3-(N,3-diacetylanilino)propanoylamino]benzoate
CID 113130750

Frequently Asked Questions

What is the IUPAC name of methyl 3-[acetyl-[3-(2-ethoxyanilino)-3-oxopropyl]amino]benzoate?
The IUPAC name of methyl 3-[acetyl-[3-(2-ethoxyanilino)-3-oxopropyl]amino]benzoate (CID 113131429) is methyl 3-[acetyl-[3-(2-ethoxyanilino)-3-oxopropyl]amino]benzoate.
What is the SMILES notation for methyl 3-[acetyl-[3-(2-ethoxyanilino)-3-oxopropyl]amino]benzoate?
The canonical SMILES for methyl 3-[acetyl-[3-(2-ethoxyanilino)-3-oxopropyl]amino]benzoate is CCOc1ccccc1NC(=O)CCN(C(C)=O)c1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[acetyl-[3-(2-ethoxyanilino)-3-oxopropyl]amino]benzoate?
The InChIKey is UXGSGUSQQDEILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-4-28-19-11-6-5-10-18(19)22-20(25)12-13-23(15(2)24)17-9-7-8-16(14-17)21(26)27-3/h5-11,14H,4,12-13H2,1-3H3,(H,22,25).
What are the key properties of methyl 3-[acetyl-[3-(2-ethoxyanilino)-3-oxopropyl]amino]benzoate?
methyl 3-[acetyl-[3-(2-ethoxyanilino)-3-oxopropyl]amino]benzoate has a molecular weight of 384.43 g/mol, XLogP of 3.25, 8 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-ethoxyanilino)-3-oxopropyl]amino]benzoate is sourced from PubChem (CID 113131429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).