2-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione

C30H31N3O3 — CID 3365703

IUPAC2-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
SMILESCC(C)C(C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C30H31N3O3/c1-21(2)26(33-28(34)24-15-9-10-16-25(24)29(33)35)30(36)32-19-17-31(18-20-32)27(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-16,21,26-27H,17-20H2,1-2H3
InChIKeyDMHQWRICDDMMLS-UHFFFAOYSA-N
MW481.60 g/mol
LogP4.24
Rot. Bonds6

About 2-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione

2-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione (PubChem CID 3365703) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is 2-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
PubChem CID3365703
Molecular FormulaC30H31N3O3
Molecular Weight481.60 g/mol
Exact Mass481.24
IUPAC Name2-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
SMILESCC(C)C(C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C30H31N3O3/c1-21(2)26(33-28(34)24-15-9-10-16-25(24)29(33)35)30(36)32-19-17-31(18-20-32)27(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-16,21,26-27H,17-20H2,1-2H3
InChIKeyDMHQWRICDDMMLS-UHFFFAOYSA-N
XLogP4.24
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 4216596
2-[3-methyl-1-(4-methyl-1,4-diazepan-1-yl)-1-oxobutan-2-yl]isoindole-1,3-dione
CID 78769156
2-[3-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]isoindole-1,3-dione
CID 112771880
2-[1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione;hydrochloride
CID 119375549
2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 47078355
methyl 1-[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]piperidine-4-carboxylate
CID 3903323
1-[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122120013
2-[3-methyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione
CID 56534036
2-[1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 55590484
bis(4-benzhydrylpiperazin-1-yl)methanone
CID 17170426
2-[3-methyl-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione
CID 108765060
2-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 55675537

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione (CID 3365703) is 2-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione is CC(C)C(C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione?
The InChIKey is DMHQWRICDDMMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O3/c1-21(2)26(33-28(34)24-15-9-10-16-25(24)29(33)35)30(36)32-19-17-31(18-20-32)27(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-16,21,26-27H,17-20H2,1-2H3.
What are the key properties of 2-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione?
2-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione has a molecular weight of 481.60 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 3365703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).