2-(1,3-dioxoisoindol-2-yl)-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]propanamide

C22H21N3O4 — CID 108571848

IUPAC2-(1,3-dioxoisoindol-2-yl)-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]propanamide
SMILESCC(C(=O)NCCNC(=O)/C=C/c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H21N3O4/c1-15(25-21(28)17-9-5-6-10-18(17)22(25)29)20(27)24-14-13-23-19(26)12-11-16-7-3-2-4-8-16/h2-12,15H,13-14H2,1H3,(H,23,26)(H,24,27)/b12-11+
InChIKeySZQCCXDERHCHMM-VAWYXSNFSA-N
MW391.43 g/mol
LogP1.62
Rot. Bonds7

About 2-(1,3-dioxoisoindol-2-yl)-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]propanamide

2-(1,3-dioxoisoindol-2-yl)-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]propanamide (PubChem CID 108571848) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]propanamide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]propanamide
PubChem CID108571848
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]propanamide
SMILESCC(C(=O)NCCNC(=O)/C=C/c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H21N3O4/c1-15(25-21(28)17-9-5-6-10-18(17)22(25)29)20(27)24-14-13-23-19(26)12-11-16-7-3-2-4-8-16/h2-12,15H,13-14H2,1H3,(H,23,26)(H,24,27)/b12-11+
InChIKeySZQCCXDERHCHMM-VAWYXSNFSA-N
XLogP1.62
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-phenyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]prop-2-enamide
CID 51351606
N-[2-(methylamino)ethyl]-3-phenylprop-2-enamide
CID 76948085
N-[2-(dimethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 19165323
N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-4-methylbenzamide
CID 108537941
2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-phenoxyacetyl)amino]ethyl]propanamide
CID 108540316
2-(2-methylpropyl)-1,3-dioxo-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]isoindole-5-carboxamide
CID 108571808
2-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethoxy]propanoic acid
CID 110495187
(2S)-3-hydroxy-2-methyl-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]propanamide
CID 163193968
2-(1,3-dioxoisoindol-2-yl)-N-(2-naphthalen-1-ylethyl)propanamide
CID 2920554
N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]cyclohexanecarboxamide
CID 108538910
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-phenylpropanamide
CID 767136
butyl N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]carbamate
CID 108571865

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]propanamide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]propanamide (CID 108571848) is 2-(1,3-dioxoisoindol-2-yl)-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]propanamide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]propanamide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]propanamide is CC(C(=O)NCCNC(=O)/C=C/c1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]propanamide?
The InChIKey is SZQCCXDERHCHMM-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-15(25-21(28)17-9-5-6-10-18(17)22(25)29)20(27)24-14-13-23-19(26)12-11-16-7-3-2-4-8-16/h2-12,15H,13-14H2,1H3,(H,23,26)(H,24,27)/b12-11+.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]propanamide?
2-(1,3-dioxoisoindol-2-yl)-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]propanamide has a molecular weight of 391.43 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]propanamide is sourced from PubChem (CID 108571848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).