2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-phenylphenyl)propanamide

C23H22N2O3 — CID 17393805

IUPAC2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-phenylphenyl)propanamide
SMILESCC(C(=O)Nc1ccccc1-c1ccccc1)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C23H22N2O3/c1-15(25-22(27)18-12-5-6-13-19(18)23(25)28)21(26)24-20-14-8-7-11-17(20)16-9-3-2-4-10-16/h2-11,14-15,18-19H,12-13H2,1H3,(H,24,26)
InChIKeyVDFYIRGOFCKINS-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.63
Rot. Bonds4

About 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-phenylphenyl)propanamide

2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-phenylphenyl)propanamide (PubChem CID 17393805) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-phenylphenyl)propanamide.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-phenylphenyl)propanamide
PubChem CID17393805
Molecular FormulaC23H22N2O3
Molecular Weight374.44 g/mol
Exact Mass374.16
IUPAC Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-phenylphenyl)propanamide
SMILESCC(C(=O)Nc1ccccc1-c1ccccc1)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C23H22N2O3/c1-15(25-22(27)18-12-5-6-13-19(18)23(25)28)21(26)24-20-14-8-7-11-17(20)16-9-3-2-4-10-16/h2-11,14-15,18-19H,12-13H2,1H3,(H,24,26)
InChIKeyVDFYIRGOFCKINS-UHFFFAOYSA-N
XLogP3.63
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-fluorophenyl)propanamide
CID 11918816
2-(1,3-dioxoisoindol-2-yl)-N-(2-phenylphenyl)propanamide
CID 16546107
methyl 2-[[(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]-6-methylbenzoate
CID 98328262
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,2-diphenylethyl)propanamide
CID 9452125
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)propanamide
CID 7610663
2-(4-acetylpiperazin-1-yl)-N-(2-phenylphenyl)propanamide
CID 18078428
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-bromophenyl)propanamide
CID 7610266
oxalic acid;N-(2-phenylphenyl)-2-pyrrolidin-1-ylpropanamide
CID 171668760
(3aR,7aR)-2-[(2R)-1-oxo-1-phenylpropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 124747126
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-tert-butylphenyl)propanamide
CID 7610862
(2R)-2-morpholin-4-yl-N-(2-phenylphenyl)propanamide
CID 1429478
(3S,4S)-4-methyl-1-[1-oxo-1-(2-phenylanilino)propan-2-yl]pyrrolidine-3-carboxylic acid
CID 122120956

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-phenylphenyl)propanamide?
The IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-phenylphenyl)propanamide (CID 17393805) is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-phenylphenyl)propanamide.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-phenylphenyl)propanamide?
The canonical SMILES for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-phenylphenyl)propanamide is CC(C(=O)Nc1ccccc1-c1ccccc1)N1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-phenylphenyl)propanamide?
The InChIKey is VDFYIRGOFCKINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3/c1-15(25-22(27)18-12-5-6-13-19(18)23(25)28)21(26)24-20-14-8-7-11-17(20)16-9-3-2-4-10-16/h2-11,14-15,18-19H,12-13H2,1H3,(H,24,26).
What are the key properties of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-phenylphenyl)propanamide?
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-phenylphenyl)propanamide has a molecular weight of 374.44 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-phenylphenyl)propanamide is sourced from PubChem (CID 17393805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).