ethyl 2-[acetyl-[3-(N-ethyl-3-methylanilino)-3-oxopropyl]amino]benzoate

C23H28N2O4 — CID 113134647

IUPACethyl 2-[acetyl-[3-(N-ethyl-3-methylanilino)-3-oxopropyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1N(CCC(=O)N(CC)c1cccc(C)c1)C(C)=O
InChIInChI=1S/C23H28N2O4/c1-5-24(19-11-9-10-17(3)16-19)22(27)14-15-25(18(4)26)21-13-8-7-12-20(21)23(28)29-6-2/h7-13,16H,5-6,14-15H2,1-4H3
InChIKeyRIPAQJPVVPMYOO-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.97
Rot. Bonds8

About ethyl 2-[acetyl-[3-(N-ethyl-3-methylanilino)-3-oxopropyl]amino]benzoate

ethyl 2-[acetyl-[3-(N-ethyl-3-methylanilino)-3-oxopropyl]amino]benzoate (PubChem CID 113134647) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is ethyl 2-[acetyl-[3-(N-ethyl-3-methylanilino)-3-oxopropyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[acetyl-[3-(N-ethyl-3-methylanilino)-3-oxopropyl]amino]benzoate
PubChem CID113134647
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Nameethyl 2-[acetyl-[3-(N-ethyl-3-methylanilino)-3-oxopropyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1N(CCC(=O)N(CC)c1cccc(C)c1)C(C)=O
InChIInChI=1S/C23H28N2O4/c1-5-24(19-11-9-10-17(3)16-19)22(27)14-15-25(18(4)26)21-13-8-7-12-20(21)23(28)29-6-2/h7-13,16H,5-6,14-15H2,1-4H3
InChIKeyRIPAQJPVVPMYOO-UHFFFAOYSA-N
XLogP3.97
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(N-acetyl-2-ethoxyanilino)-N-ethyl-N-(3-methylphenyl)propanamide
CID 113129365
3-(N-acetyl-2,4-dimethylanilino)-N-ethyl-N-(3-methylphenyl)propanamide
CID 113124282
3-(N-acetyl-3-chloro-2-methylanilino)-N-ethyl-N-(3-methylphenyl)propanamide
CID 113127653
3-(N-acetyl-2,3-dichloroanilino)-N-ethyl-N-(3-methylphenyl)propanamide
CID 113134364
3-(N-acetyl-4-ethylanilino)-N-ethyl-N-(3-methylphenyl)propanamide
CID 113125493
3-(N-acetyl-4-chloroanilino)-N-ethyl-N-(3-methylphenyl)propanamide
CID 113127504
ethyl 2-[acetyl-[3-(3,5-dimethylanilino)-3-oxopropyl]amino]benzoate
CID 113134616
3-amino-N-ethyl-N-(3-methylphenyl)propanamide
CID 22692119
N-ethyl-3-(N-ethylanilino)-N-(3-methylphenyl)propanamide
CID 109036586
ethyl 4-(N-ethyl-3-methylanilino)-4-oxobutanoate
CID 60737731
3-(N-acetyl-4-cyanoanilino)-N-ethyl-N-(3-methylphenyl)propanamide
CID 113135183
2-(N-acetyl-3-methylanilino)-N-ethyl-N-(3-methylphenyl)acetamide
CID 113167645

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[acetyl-[3-(N-ethyl-3-methylanilino)-3-oxopropyl]amino]benzoate?
The IUPAC name of ethyl 2-[acetyl-[3-(N-ethyl-3-methylanilino)-3-oxopropyl]amino]benzoate (CID 113134647) is ethyl 2-[acetyl-[3-(N-ethyl-3-methylanilino)-3-oxopropyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[acetyl-[3-(N-ethyl-3-methylanilino)-3-oxopropyl]amino]benzoate?
The canonical SMILES for ethyl 2-[acetyl-[3-(N-ethyl-3-methylanilino)-3-oxopropyl]amino]benzoate is CCOC(=O)c1ccccc1N(CCC(=O)N(CC)c1cccc(C)c1)C(C)=O.
What is the InChIKey of ethyl 2-[acetyl-[3-(N-ethyl-3-methylanilino)-3-oxopropyl]amino]benzoate?
The InChIKey is RIPAQJPVVPMYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-5-24(19-11-9-10-17(3)16-19)22(27)14-15-25(18(4)26)21-13-8-7-12-20(21)23(28)29-6-2/h7-13,16H,5-6,14-15H2,1-4H3.
What are the key properties of ethyl 2-[acetyl-[3-(N-ethyl-3-methylanilino)-3-oxopropyl]amino]benzoate?
ethyl 2-[acetyl-[3-(N-ethyl-3-methylanilino)-3-oxopropyl]amino]benzoate has a molecular weight of 396.49 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[acetyl-[3-(N-ethyl-3-methylanilino)-3-oxopropyl]amino]benzoate is sourced from PubChem (CID 113134647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).