4-[(E)-3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile

C23H21N3O4 — CID 9119047

IUPAC4-[(E)-3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile
SMILESN#Cc1ccc(/C=C/C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)cc1
InChIInChI=1S/C23H21N3O4/c24-15-18-7-5-17(6-8-18)9-10-22(27)25-11-13-26(14-12-25)23(28)21-16-29-19-3-1-2-4-20(19)30-21/h1-10,21H,11-14,16H2/b10-9+/t21-/m0/s1
InChIKeyXDDPPRWJRUHFNV-GLCJEOIMSA-N
MW403.44 g/mol
LogP2.08
Rot. Bonds3

About 4-[(E)-3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile

4-[(E)-3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile (PubChem CID 9119047) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is 4-[(E)-3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile
PubChem CID9119047
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name4-[(E)-3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile
SMILESN#Cc1ccc(/C=C/C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)cc1
InChIInChI=1S/C23H21N3O4/c24-15-18-7-5-17(6-8-18)9-10-22(27)25-11-13-26(14-12-25)23(28)21-16-29-19-3-1-2-4-20(19)30-21/h1-10,21H,11-14,16H2/b10-9+/t21-/m0/s1
InChIKeyXDDPPRWJRUHFNV-GLCJEOIMSA-N
XLogP2.08
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 8850781
3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carbonyl]benzonitrile
CID 25467305
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 755163
3-chloro-4-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 26012125
4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 678137
1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-phenylethanone
CID 166185312
3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3305043
2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3687233
cyclohexyl-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]methanone
CID 51150235
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 18111062

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile?
The IUPAC name of 4-[(E)-3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile (CID 9119047) is 4-[(E)-3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile.
What is the SMILES notation for 4-[(E)-3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile?
The canonical SMILES for 4-[(E)-3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile is N#Cc1ccc(/C=C/C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)cc1.
What is the InChIKey of 4-[(E)-3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile?
The InChIKey is XDDPPRWJRUHFNV-GLCJEOIMSA-N. The full InChI is InChI=1S/C23H21N3O4/c24-15-18-7-5-17(6-8-18)9-10-22(27)25-11-13-26(14-12-25)23(28)21-16-29-19-3-1-2-4-20(19)30-21/h1-10,21H,11-14,16H2/b10-9+/t21-/m0/s1.
What are the key properties of 4-[(E)-3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile?
4-[(E)-3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile has a molecular weight of 403.44 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile is sourced from PubChem (CID 9119047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).