1-(6-methylidene-2-oxopiperidin-3-yl)-3-[3-(3-oxo-4-phenylbutyl)anilino]pyrrole-2,5-dione

C26H25N3O4 — CID 164985332

IUPAC1-(6-methylidene-2-oxopiperidin-3-yl)-3-[3-(3-oxo-4-phenylbutyl)anilino]pyrrole-2,5-dione
SMILESC=C1CCC(N2C(=O)C=C(Nc3cccc(CCC(=O)Cc4ccccc4)c3)C2=O)C(=O)N1
InChIInChI=1S/C26H25N3O4/c1-17-10-13-23(25(32)27-17)29-24(31)16-22(26(29)33)28-20-9-5-8-19(14-20)11-12-21(30)15-18-6-3-2-4-7-18/h2-9,14,16,23,28H,1,10-13,15H2,(H,27,32)
InChIKeyLQJKVUOTJHFMJH-UHFFFAOYSA-N
MW443.50 g/mol
LogP2.89
Rot. Bonds8

About 1-(6-methylidene-2-oxopiperidin-3-yl)-3-[3-(3-oxo-4-phenylbutyl)anilino]pyrrole-2,5-dione

1-(6-methylidene-2-oxopiperidin-3-yl)-3-[3-(3-oxo-4-phenylbutyl)anilino]pyrrole-2,5-dione (PubChem CID 164985332) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is 1-(6-methylidene-2-oxopiperidin-3-yl)-3-[3-(3-oxo-4-phenylbutyl)anilino]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(6-methylidene-2-oxopiperidin-3-yl)-3-[3-(3-oxo-4-phenylbutyl)anilino]pyrrole-2,5-dione
PubChem CID164985332
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name1-(6-methylidene-2-oxopiperidin-3-yl)-3-[3-(3-oxo-4-phenylbutyl)anilino]pyrrole-2,5-dione
SMILESC=C1CCC(N2C(=O)C=C(Nc3cccc(CCC(=O)Cc4ccccc4)c3)C2=O)C(=O)N1
InChIInChI=1S/C26H25N3O4/c1-17-10-13-23(25(32)27-17)29-24(31)16-22(26(29)33)28-20-9-5-8-19(14-20)11-12-21(30)15-18-6-3-2-4-7-18/h2-9,14,16,23,28H,1,10-13,15H2,(H,27,32)
InChIKeyLQJKVUOTJHFMJH-UHFFFAOYSA-N
XLogP2.89
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(6-methylidene-2-oxopiperidin-3-yl)-3-[3-[4-(4-methylphenyl)-3-oxobutyl]anilino]pyrrole-2,5-dione
CID 165021621
3-[3-[4-(3-chlorophenyl)-3-oxobutyl]anilino]-1-(6-methylidene-2-oxopiperidin-3-yl)pyrrole-2,5-dione;3-[3-[4-(4-chlorophenyl)-3-oxobutyl]anilino]-1-(6-methylidene-2-oxopiperidin-3-yl)pyrrole-2,5-dione;3-[3-[4-(2,4-difluorophenyl)-3-oxobutyl]anilino]-1-(6-methylidene-2-oxopiperidin-3-yl)pyrrole-2,5-dione;3-[3-[4-(3,4-difluorophenyl)-3-oxobutyl]anilino]-1-(6-methylidene-2-oxopiperidin-3-yl)pyrrole-2,5-dione
CID 164974398
1-(6-methylidene-2-oxopiperidin-3-yl)-3-[3-[2-methyl-5-(3-methylphenyl)-4-oxopentan-2-yl]anilino]pyrrole-2,5-dione
CID 165073619
3-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-N-methylpropanamide
CID 146666744
3-[3-[5-(3-chlorophenyl)-4-oxopentan-2-yl]anilino]-1-(6-methylidene-2-oxopiperidin-3-yl)pyrrole-2,5-dione
CID 165002748
2-(6-methylidene-2-oxopiperidin-3-yl)-5-(3-oxo-4-phenylbutyl)isoindole-1,3-dione
CID 157230699
N-(4-chlorophenyl)-3-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]propanamide
CID 146627956
3-[3-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]phenoxy]-1-(6-methylidene-2-oxopiperidin-3-yl)pyrrole-2,5-dione
CID 165065193
3-(1H-indol-6-ylamino)-1-(6-methylidene-2-oxopiperidin-3-yl)pyrrole-2,5-dione
CID 164982701
3-[3-[3-[6-(4-chloro-3-methylphenyl)-4-oxohexan-2-yl]anilino]-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione
CID 165071940
tert-butyl N-[[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]-N-methylcarbamate
CID 168803116
1-(3-chloro-4-methylphenyl)-3-[[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]urea
CID 164988244

Frequently Asked Questions

What is the IUPAC name of 1-(6-methylidene-2-oxopiperidin-3-yl)-3-[3-(3-oxo-4-phenylbutyl)anilino]pyrrole-2,5-dione?
The IUPAC name of 1-(6-methylidene-2-oxopiperidin-3-yl)-3-[3-(3-oxo-4-phenylbutyl)anilino]pyrrole-2,5-dione (CID 164985332) is 1-(6-methylidene-2-oxopiperidin-3-yl)-3-[3-(3-oxo-4-phenylbutyl)anilino]pyrrole-2,5-dione.
What is the SMILES notation for 1-(6-methylidene-2-oxopiperidin-3-yl)-3-[3-(3-oxo-4-phenylbutyl)anilino]pyrrole-2,5-dione?
The canonical SMILES for 1-(6-methylidene-2-oxopiperidin-3-yl)-3-[3-(3-oxo-4-phenylbutyl)anilino]pyrrole-2,5-dione is C=C1CCC(N2C(=O)C=C(Nc3cccc(CCC(=O)Cc4ccccc4)c3)C2=O)C(=O)N1.
What is the InChIKey of 1-(6-methylidene-2-oxopiperidin-3-yl)-3-[3-(3-oxo-4-phenylbutyl)anilino]pyrrole-2,5-dione?
The InChIKey is LQJKVUOTJHFMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-17-10-13-23(25(32)27-17)29-24(31)16-22(26(29)33)28-20-9-5-8-19(14-20)11-12-21(30)15-18-6-3-2-4-7-18/h2-9,14,16,23,28H,1,10-13,15H2,(H,27,32).
What are the key properties of 1-(6-methylidene-2-oxopiperidin-3-yl)-3-[3-(3-oxo-4-phenylbutyl)anilino]pyrrole-2,5-dione?
1-(6-methylidene-2-oxopiperidin-3-yl)-3-[3-(3-oxo-4-phenylbutyl)anilino]pyrrole-2,5-dione has a molecular weight of 443.50 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylidene-2-oxopiperidin-3-yl)-3-[3-(3-oxo-4-phenylbutyl)anilino]pyrrole-2,5-dione is sourced from PubChem (CID 164985332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).