[2-(4-ethoxyanilino)-2-oxoethyl] 2-benzoyl-3,4-dihydro-1H-isoquinoline-4-carboxylate

C27H26N2O5 — CID 3693757

IUPAC[2-(4-ethoxyanilino)-2-oxoethyl] 2-benzoyl-3,4-dihydro-1H-isoquinoline-4-carboxylate
SMILESCCOc1ccc(NC(=O)COC(=O)C2CN(C(=O)c3ccccc3)Cc3ccccc32)cc1
InChIInChI=1S/C27H26N2O5/c1-2-33-22-14-12-21(13-15-22)28-25(30)18-34-27(32)24-17-29(16-20-10-6-7-11-23(20)24)26(31)19-8-4-3-5-9-19/h3-15,24H,2,16-18H2,1H3,(H,28,30)
InChIKeyYCGUVLTZESLJQW-UHFFFAOYSA-N
MW458.51 g/mol
LogP4.01
Rot. Bonds7

About [2-(4-ethoxyanilino)-2-oxoethyl] 2-benzoyl-3,4-dihydro-1H-isoquinoline-4-carboxylate

[2-(4-ethoxyanilino)-2-oxoethyl] 2-benzoyl-3,4-dihydro-1H-isoquinoline-4-carboxylate (PubChem CID 3693757) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is [2-(4-ethoxyanilino)-2-oxoethyl] 2-benzoyl-3,4-dihydro-1H-isoquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(4-ethoxyanilino)-2-oxoethyl] 2-benzoyl-3,4-dihydro-1H-isoquinoline-4-carboxylate
PubChem CID3693757
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name[2-(4-ethoxyanilino)-2-oxoethyl] 2-benzoyl-3,4-dihydro-1H-isoquinoline-4-carboxylate
SMILESCCOc1ccc(NC(=O)COC(=O)C2CN(C(=O)c3ccccc3)Cc3ccccc32)cc1
InChIInChI=1S/C27H26N2O5/c1-2-33-22-14-12-21(13-15-22)28-25(30)18-34-27(32)24-17-29(16-20-10-6-7-11-23(20)24)26(31)19-8-4-3-5-9-19/h3-15,24H,2,16-18H2,1H3,(H,28,30)
InChIKeyYCGUVLTZESLJQW-UHFFFAOYSA-N
XLogP4.01
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(4-ethoxyanilino)-2-oxoethyl] 2-benzoyl-3,4-dihydro-1H-isoquinoline-4-carboxylate with MolForge

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Related Compounds

[2-(4-ethoxyanilino)-2-oxoethyl] cyclobutanecarboxylate
CID 7717429
[2-(4-ethoxyanilino)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 7729169
[2-[4-(4-ethoxyphenoxy)anilino]-2-oxoethyl] cyclobutanecarboxylate
CID 8019701
[2-(4-ethoxyanilino)-2-oxoethyl] 2-phenylsulfanylacetate
CID 2616661
N-(4-ethoxyphenyl)-2-(3-methyl-2,3-dihydroindol-1-yl)acetamide
CID 78900025
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-(4-ethylphenoxy)acetamide
CID 16943689
3-O-[2-(4-ethoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860632
methyl 2-[(4-fluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylate
CID 167779185
[2-(4-ethoxyanilino)-2-oxoethyl] (3S)-1-naphthalen-1-yl-5-oxopyrrolidine-3-carboxylate
CID 32509787
[2-(4-acetylanilino)-2-oxoethyl] 2-(4-ethoxyphenoxy)acetate
CID 7606394
N-(4-ethoxyphenyl)-2-phenacylsulfanylacetamide
CID 23408886
[2-(4-ethoxyanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626294

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxyanilino)-2-oxoethyl] 2-benzoyl-3,4-dihydro-1H-isoquinoline-4-carboxylate?
The IUPAC name of [2-(4-ethoxyanilino)-2-oxoethyl] 2-benzoyl-3,4-dihydro-1H-isoquinoline-4-carboxylate (CID 3693757) is [2-(4-ethoxyanilino)-2-oxoethyl] 2-benzoyl-3,4-dihydro-1H-isoquinoline-4-carboxylate.
What is the SMILES notation for [2-(4-ethoxyanilino)-2-oxoethyl] 2-benzoyl-3,4-dihydro-1H-isoquinoline-4-carboxylate?
The canonical SMILES for [2-(4-ethoxyanilino)-2-oxoethyl] 2-benzoyl-3,4-dihydro-1H-isoquinoline-4-carboxylate is CCOc1ccc(NC(=O)COC(=O)C2CN(C(=O)c3ccccc3)Cc3ccccc32)cc1.
What is the InChIKey of [2-(4-ethoxyanilino)-2-oxoethyl] 2-benzoyl-3,4-dihydro-1H-isoquinoline-4-carboxylate?
The InChIKey is YCGUVLTZESLJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-2-33-22-14-12-21(13-15-22)28-25(30)18-34-27(32)24-17-29(16-20-10-6-7-11-23(20)24)26(31)19-8-4-3-5-9-19/h3-15,24H,2,16-18H2,1H3,(H,28,30).
What are the key properties of [2-(4-ethoxyanilino)-2-oxoethyl] 2-benzoyl-3,4-dihydro-1H-isoquinoline-4-carboxylate?
[2-(4-ethoxyanilino)-2-oxoethyl] 2-benzoyl-3,4-dihydro-1H-isoquinoline-4-carboxylate has a molecular weight of 458.51 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxyanilino)-2-oxoethyl] 2-benzoyl-3,4-dihydro-1H-isoquinoline-4-carboxylate is sourced from PubChem (CID 3693757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).