3-[[(1S)-2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-[(1S)-1-phenylethyl]benzamide

C31H29N3O3 — CID 93102193

IUPAC3-[[(1S)-2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-[(1S)-1-phenylethyl]benzamide
SMILESCCOc1ccc(N2C(=O)c3ccccc3[C@H]2Nc2cccc(C(=O)N[C@@H](C)c3ccccc3)c2)cc1
InChIInChI=1S/C31H29N3O3/c1-3-37-26-18-16-25(17-19-26)34-29(27-14-7-8-15-28(27)31(34)36)33-24-13-9-12-23(20-24)30(35)32-21(2)22-10-5-4-6-11-22/h4-21,29,33H,3H2,1-2H3,(H,32,35)/t21-,29-/m0/s1
InChIKeyGVAJACCFTDPLOA-LGGPFLRQSA-N
MW491.59 g/mol
LogP6.35
Rot. Bonds8

About 3-[[(1S)-2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-[(1S)-1-phenylethyl]benzamide

3-[[(1S)-2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-[(1S)-1-phenylethyl]benzamide (PubChem CID 93102193) has the molecular formula C31H29N3O3 and a molecular weight of 491.59 g/mol. Its IUPAC name is 3-[[(1S)-2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-[(1S)-1-phenylethyl]benzamide.

Molecular Properties

Compound Name3-[[(1S)-2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-[(1S)-1-phenylethyl]benzamide
PubChem CID93102193
Molecular FormulaC31H29N3O3
Molecular Weight491.59 g/mol
Exact Mass491.22
IUPAC Name3-[[(1S)-2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-[(1S)-1-phenylethyl]benzamide
SMILESCCOc1ccc(N2C(=O)c3ccccc3[C@H]2Nc2cccc(C(=O)N[C@@H](C)c3ccccc3)c2)cc1
InChIInChI=1S/C31H29N3O3/c1-3-37-26-18-16-25(17-19-26)34-29(27-14-7-8-15-28(27)31(34)36)33-24-13-9-12-23(20-24)30(35)32-21(2)22-10-5-4-6-11-22/h4-21,29,33H,3H2,1-2H3,(H,32,35)/t21-,29-/m0/s1
InChIKeyGVAJACCFTDPLOA-LGGPFLRQSA-N
XLogP6.35
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[(1S)-2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-[(1S)-1-phenylethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide
CID 42663625
2-(4-ethoxyphenyl)-3-[3-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one
CID 42663612
3-[[2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(pyridin-3-ylmethyl)benzamide
CID 42765917
3-[[2-(4-ethoxyanilino)-2-oxoethyl]amino]-N-(1-phenylethyl)benzamide
CID 54842146
4-[[2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(1-phenylethyl)benzamide
CID 4991609
2-(4-ethoxyphenyl)-3-hydroxy-3H-isoindol-1-one
CID 5309890
3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-propan-2-ylbenzamide
CID 4260324
N-(1-phenylethyl)-3-(propanoylamino)benzamide
CID 17309569
N-[(1R)-1-(4-ethoxyphenyl)ethyl]-3-methoxybenzamide
CID 33300897
3-[(2-phenoxyacetyl)amino]-N-(1-phenylethyl)benzamide
CID 43877736
3-[[2-(4-ethylphenoxy)acetyl]amino]-N-(1-phenylethyl)benzamide
CID 43877775
3-(2-phenoxyethoxy)-N-(1-phenylethyl)benzamide
CID 4954951

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-[(1S)-1-phenylethyl]benzamide?
The IUPAC name of 3-[[(1S)-2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-[(1S)-1-phenylethyl]benzamide (CID 93102193) is 3-[[(1S)-2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-[(1S)-1-phenylethyl]benzamide.
What is the SMILES notation for 3-[[(1S)-2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-[(1S)-1-phenylethyl]benzamide?
The canonical SMILES for 3-[[(1S)-2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-[(1S)-1-phenylethyl]benzamide is CCOc1ccc(N2C(=O)c3ccccc3[C@H]2Nc2cccc(C(=O)N[C@@H](C)c3ccccc3)c2)cc1.
What is the InChIKey of 3-[[(1S)-2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-[(1S)-1-phenylethyl]benzamide?
The InChIKey is GVAJACCFTDPLOA-LGGPFLRQSA-N. The full InChI is InChI=1S/C31H29N3O3/c1-3-37-26-18-16-25(17-19-26)34-29(27-14-7-8-15-28(27)31(34)36)33-24-13-9-12-23(20-24)30(35)32-21(2)22-10-5-4-6-11-22/h4-21,29,33H,3H2,1-2H3,(H,32,35)/t21-,29-/m0/s1.
What are the key properties of 3-[[(1S)-2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-[(1S)-1-phenylethyl]benzamide?
3-[[(1S)-2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-[(1S)-1-phenylethyl]benzamide has a molecular weight of 491.59 g/mol, XLogP of 6.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-2-(4-ethoxyphenyl)-3-oxo-1H-isoindol-1-yl]amino]-N-[(1S)-1-phenylethyl]benzamide is sourced from PubChem (CID 93102193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).