ethyl 2-[(2-benzyl-3-oxo-1H-isoindol-1-yl)amino]benzoate

C24H22N2O3 — CID 20866712

IUPACethyl 2-[(2-benzyl-3-oxo-1H-isoindol-1-yl)amino]benzoate
SMILESCCOC(=O)c1ccccc1NC1c2ccccc2C(=O)N1Cc1ccccc1
InChIInChI=1S/C24H22N2O3/c1-2-29-24(28)20-14-8-9-15-21(20)25-22-18-12-6-7-13-19(18)23(27)26(22)16-17-10-4-3-5-11-17/h3-15,22,25H,2,16H2,1H3
InChIKeyJNCYPVLECGAOBQ-UHFFFAOYSA-N
MW386.45 g/mol
LogP4.63
Rot. Bonds6

About ethyl 2-[(2-benzyl-3-oxo-1H-isoindol-1-yl)amino]benzoate

ethyl 2-[(2-benzyl-3-oxo-1H-isoindol-1-yl)amino]benzoate (PubChem CID 20866712) has the molecular formula C24H22N2O3 and a molecular weight of 386.45 g/mol. Its IUPAC name is ethyl 2-[(2-benzyl-3-oxo-1H-isoindol-1-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[(2-benzyl-3-oxo-1H-isoindol-1-yl)amino]benzoate
PubChem CID20866712
Molecular FormulaC24H22N2O3
Molecular Weight386.45 g/mol
Exact Mass386.16
IUPAC Nameethyl 2-[(2-benzyl-3-oxo-1H-isoindol-1-yl)amino]benzoate
SMILESCCOC(=O)c1ccccc1NC1c2ccccc2C(=O)N1Cc1ccccc1
InChIInChI=1S/C24H22N2O3/c1-2-29-24(28)20-14-8-9-15-21(20)25-22-18-12-6-7-13-19(18)23(27)26(22)16-17-10-4-3-5-11-17/h3-15,22,25H,2,16H2,1H3
InChIKeyJNCYPVLECGAOBQ-UHFFFAOYSA-N
XLogP4.63
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzyl-3-(2-ethylanilino)-3H-isoindol-1-one
CID 20866645
ethyl 2-[[(7S)-6-[(4-fluorophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate
CID 92713811
ethyl 2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate
CID 22582305
methyl 2-[(6-benzyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl)amino]benzoate
CID 46359773
2-benzyl-3-(4-methylanilino)-3H-isoindol-1-one
CID 20866641
N-[4-[(2-benzyl-3-oxo-1H-isoindol-1-yl)amino]phenyl]acetamide
CID 46256528
3-(4-acetylanilino)-2-benzyl-3H-isoindol-1-one
CID 20866635
2-benzyl-3-(3,5-dimethoxyanilino)-3H-isoindol-1-one
CID 20866652
2-benzyl-3-(4-bromo-3-methylanilino)-3H-isoindol-1-one
CID 20866710
2-[(2-chlorophenyl)methyl]-3-(2-ethoxyanilino)-3H-isoindol-1-one
CID 20854820
ethyl 2-(cyclopropylamino)benzoate
CID 103438878
2-[(4-ethylphenyl)methyl]-3-hydroxy-3H-isoindol-1-one
CID 143155464

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-benzyl-3-oxo-1H-isoindol-1-yl)amino]benzoate?
The IUPAC name of ethyl 2-[(2-benzyl-3-oxo-1H-isoindol-1-yl)amino]benzoate (CID 20866712) is ethyl 2-[(2-benzyl-3-oxo-1H-isoindol-1-yl)amino]benzoate.
What is the SMILES notation for ethyl 2-[(2-benzyl-3-oxo-1H-isoindol-1-yl)amino]benzoate?
The canonical SMILES for ethyl 2-[(2-benzyl-3-oxo-1H-isoindol-1-yl)amino]benzoate is CCOC(=O)c1ccccc1NC1c2ccccc2C(=O)N1Cc1ccccc1.
What is the InChIKey of ethyl 2-[(2-benzyl-3-oxo-1H-isoindol-1-yl)amino]benzoate?
The InChIKey is JNCYPVLECGAOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3/c1-2-29-24(28)20-14-8-9-15-21(20)25-22-18-12-6-7-13-19(18)23(27)26(22)16-17-10-4-3-5-11-17/h3-15,22,25H,2,16H2,1H3.
What are the key properties of ethyl 2-[(2-benzyl-3-oxo-1H-isoindol-1-yl)amino]benzoate?
ethyl 2-[(2-benzyl-3-oxo-1H-isoindol-1-yl)amino]benzoate has a molecular weight of 386.45 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-benzyl-3-oxo-1H-isoindol-1-yl)amino]benzoate is sourced from PubChem (CID 20866712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).