3-benzhydrylidene-1-[2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione

C29H29N3O2 — CID 985994

IUPAC3-benzhydrylidene-1-[2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione
SMILESO=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C29H29N3O2/c33-27-22-26(28(23-10-4-1-5-11-23)24-12-6-2-7-13-24)29(34)32(27)21-18-30-16-19-31(20-17-30)25-14-8-3-9-15-25/h1-15H,16-22H2
InChIKeySDEFLOZFNIEWNL-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.07
Rot. Bonds6

About 3-benzhydrylidene-1-[2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione

3-benzhydrylidene-1-[2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione (PubChem CID 985994) has the molecular formula C29H29N3O2 and a molecular weight of 451.57 g/mol. Its IUPAC name is 3-benzhydrylidene-1-[2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-benzhydrylidene-1-[2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione
PubChem CID985994
Molecular FormulaC29H29N3O2
Molecular Weight451.57 g/mol
Exact Mass451.23
IUPAC Name3-benzhydrylidene-1-[2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione
SMILESO=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C29H29N3O2/c33-27-22-26(28(23-10-4-1-5-11-23)24-12-6-2-7-13-24)29(34)32(27)21-18-30-16-19-31(20-17-30)25-14-8-3-9-15-25/h1-15H,16-22H2
InChIKeySDEFLOZFNIEWNL-UHFFFAOYSA-N
XLogP4.07
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-Phenyl-N-(1-(2-phenylethyl)-4-piperidinyl)butanamide
CID 621174
3-Phenylpropanoylfentanyl
CID 137700126
Benzoylfentanyl
CID 139025450
N-(3-benzylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide
CID 16072556
8-(Diphenylmethyl)-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 10158555
N-[(2S)-2-(4-benzylpiperidin-1-yl)propyl]-N-phenylpropanamide
CID 156782580
1-[2-oxo-2-(2,2,4-trimethyl-1(2H)-quinolinyl)ethyl]-2,5-pyrrolidinedione
CID 713603
1-[2-(3,4-Dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]-pyrrolidine-2,5-dione
CID 775593
1-acetyl-N-(3-(4-benzylpiperidin-1-yl)propyl)-N-phenylpiperidine-4-carboxamide
CID 3013673
Phthalimide, N-[4-(4-phenylpiperazin-1-yl)butyl]-
CID 600461
2-[3-(4-Phenyl-piperazin-1-yl)-propyl]-isoindole-1,3-dione
CID 6424809
2-[2-(4-Phenylpiperazin-1-yl)ethyl]isoindole-1,3-dione
CID 8597984

Frequently Asked Questions

What is the IUPAC name of 3-benzhydrylidene-1-[2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione?
The IUPAC name of 3-benzhydrylidene-1-[2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione (CID 985994) is 3-benzhydrylidene-1-[2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-benzhydrylidene-1-[2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-benzhydrylidene-1-[2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione is O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 3-benzhydrylidene-1-[2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione?
The InChIKey is SDEFLOZFNIEWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O2/c33-27-22-26(28(23-10-4-1-5-11-23)24-12-6-2-7-13-24)29(34)32(27)21-18-30-16-19-31(20-17-30)25-14-8-3-9-15-25/h1-15H,16-22H2.
What are the key properties of 3-benzhydrylidene-1-[2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione?
3-benzhydrylidene-1-[2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione has a molecular weight of 451.57 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydrylidene-1-[2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 985994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).