3,4-dimethyl-1-[4-[4-(4-phenylphenyl)piperazin-1-yl]but-2-ynyl]pyrrolidine-2,5-dione

C26H29N3O2 — CID 11654574

IUPAC3,4-dimethyl-1-[4-[4-(4-phenylphenyl)piperazin-1-yl]but-2-ynyl]pyrrolidine-2,5-dione
SMILESCC1C(=O)N(CC#CCN2CCN(c3ccc(-c4ccccc4)cc3)CC2)C(=O)C1C
InChIInChI=1S/C26H29N3O2/c1-20-21(2)26(31)29(25(20)30)15-7-6-14-27-16-18-28(19-17-27)24-12-10-23(11-13-24)22-8-4-3-5-9-22/h3-5,8-13,20-21H,14-19H2,1-2H3
InChIKeyFBMAEDDPACTXKG-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.12
Rot. Bonds4

About 3,4-dimethyl-1-[4-[4-(4-phenylphenyl)piperazin-1-yl]but-2-ynyl]pyrrolidine-2,5-dione

3,4-dimethyl-1-[4-[4-(4-phenylphenyl)piperazin-1-yl]but-2-ynyl]pyrrolidine-2,5-dione (PubChem CID 11654574) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 3,4-dimethyl-1-[4-[4-(4-phenylphenyl)piperazin-1-yl]but-2-ynyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3,4-dimethyl-1-[4-[4-(4-phenylphenyl)piperazin-1-yl]but-2-ynyl]pyrrolidine-2,5-dione
PubChem CID11654574
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name3,4-dimethyl-1-[4-[4-(4-phenylphenyl)piperazin-1-yl]but-2-ynyl]pyrrolidine-2,5-dione
SMILESCC1C(=O)N(CC#CCN2CCN(c3ccc(-c4ccccc4)cc3)CC2)C(=O)C1C
InChIInChI=1S/C26H29N3O2/c1-20-21(2)26(31)29(25(20)30)15-7-6-14-27-16-18-28(19-17-27)24-12-10-23(11-13-24)22-8-4-3-5-9-22/h3-5,8-13,20-21H,14-19H2,1-2H3
InChIKeyFBMAEDDPACTXKG-UHFFFAOYSA-N
XLogP3.12
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 152682568
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CID 11552128
2-[4-(4-methylphenyl)piperazin-1-yl]acetonitrile
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3-amino-4-[4-(4-phenylphenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione
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(3R)-3-methyl-1-(4-phenylphenyl)piperazine
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1-phenyl-4-[2-(4-phenylphenoxy)ethyl]piperazine
CID 94036722
1-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]but-2-ynyl]piperidine-2,6-dione
CID 11582211
5-methyl-2-(4-phenylphenyl)-1,3,4,5-tetrahydro-2-benzazepine
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2-[4-(4-benzylpiperazin-1-yl)phenyl]isoindole-1,3-dione
CID 168519018
1-(2,2-diphenylethyl)-4-(4-methylphenyl)piperazine
CID 90145475
5-[3-oxo-3-[4-(4-phenylphenyl)piperazin-1-yl]propyl]imidazolidine-2,4-dione
CID 164621686

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-1-[4-[4-(4-phenylphenyl)piperazin-1-yl]but-2-ynyl]pyrrolidine-2,5-dione?
The IUPAC name of 3,4-dimethyl-1-[4-[4-(4-phenylphenyl)piperazin-1-yl]but-2-ynyl]pyrrolidine-2,5-dione (CID 11654574) is 3,4-dimethyl-1-[4-[4-(4-phenylphenyl)piperazin-1-yl]but-2-ynyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3,4-dimethyl-1-[4-[4-(4-phenylphenyl)piperazin-1-yl]but-2-ynyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3,4-dimethyl-1-[4-[4-(4-phenylphenyl)piperazin-1-yl]but-2-ynyl]pyrrolidine-2,5-dione is CC1C(=O)N(CC#CCN2CCN(c3ccc(-c4ccccc4)cc3)CC2)C(=O)C1C.
What is the InChIKey of 3,4-dimethyl-1-[4-[4-(4-phenylphenyl)piperazin-1-yl]but-2-ynyl]pyrrolidine-2,5-dione?
The InChIKey is FBMAEDDPACTXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-20-21(2)26(31)29(25(20)30)15-7-6-14-27-16-18-28(19-17-27)24-12-10-23(11-13-24)22-8-4-3-5-9-22/h3-5,8-13,20-21H,14-19H2,1-2H3.
What are the key properties of 3,4-dimethyl-1-[4-[4-(4-phenylphenyl)piperazin-1-yl]but-2-ynyl]pyrrolidine-2,5-dione?
3,4-dimethyl-1-[4-[4-(4-phenylphenyl)piperazin-1-yl]but-2-ynyl]pyrrolidine-2,5-dione has a molecular weight of 415.54 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1-[4-[4-(4-phenylphenyl)piperazin-1-yl]but-2-ynyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 11654574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).