2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-3-methylideneisoindol-1-one

C22H21N3O3 — CID 18135913

IUPAC2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-3-methylideneisoindol-1-one
SMILESC=C1c2ccccc2C(=O)N1CC(=O)N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C22H21N3O3/c1-16-18-9-5-6-10-19(18)22(28)25(16)15-20(26)23-11-13-24(14-12-23)21(27)17-7-3-2-4-8-17/h2-10H,1,11-15H2
InChIKeyRRRPSQVBVHTKGN-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.10
Rot. Bonds3

About 2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-3-methylideneisoindol-1-one

2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-3-methylideneisoindol-1-one (PubChem CID 18135913) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-3-methylideneisoindol-1-one.

Molecular Properties

Compound Name2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-3-methylideneisoindol-1-one
PubChem CID18135913
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-3-methylideneisoindol-1-one
SMILESC=C1c2ccccc2C(=O)N1CC(=O)N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C22H21N3O3/c1-16-18-9-5-6-10-19(18)22(28)25(16)15-20(26)23-11-13-24(14-12-23)21(27)17-7-3-2-4-8-17/h2-10H,1,11-15H2
InChIKeyRRRPSQVBVHTKGN-UHFFFAOYSA-N
XLogP2.10
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methylidene-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoindol-1-one
CID 47132389
2-[2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]-3-methylideneisoindol-1-one
CID 55878650
3-methylidene-2-[2-oxo-2-[4-(piperidine-1-carbonyl)piperazin-1-yl]ethyl]isoindol-1-one
CID 16622791
2-[2-[4-(4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 110365431
3-methylidene-2-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]isoindol-1-one
CID 87030569
2-[2-[4-(3-hydroxybenzoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 108535196
2-[2-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 108535195
N-ethyl-2-[4-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]piperazin-1-yl]acetamide
CID 55566914
2-[3-(4-benzoyl-1,4-diazepan-1-yl)-3-oxopropyl]isoindole-1,3-dione
CID 108546109
(3S)-1-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]piperidine-3-carboxylic acid
CID 119136464
2-[2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 108546028
2-[2-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-2-oxoethyl]-3-methylideneisoindol-1-one
CID 55564152

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-3-methylideneisoindol-1-one?
The IUPAC name of 2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-3-methylideneisoindol-1-one (CID 18135913) is 2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-3-methylideneisoindol-1-one.
What is the SMILES notation for 2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-3-methylideneisoindol-1-one?
The canonical SMILES for 2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-3-methylideneisoindol-1-one is C=C1c2ccccc2C(=O)N1CC(=O)N1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of 2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-3-methylideneisoindol-1-one?
The InChIKey is RRRPSQVBVHTKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-16-18-9-5-6-10-19(18)22(28)25(16)15-20(26)23-11-13-24(14-12-23)21(27)17-7-3-2-4-8-17/h2-10H,1,11-15H2.
What are the key properties of 2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-3-methylideneisoindol-1-one?
2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-3-methylideneisoindol-1-one has a molecular weight of 375.43 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-3-methylideneisoindol-1-one is sourced from PubChem (CID 18135913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).