2-butyl-5-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]isoindole-1,3-dione

C20H26N2O4 — CID 75392247

IUPAC2-butyl-5-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]isoindole-1,3-dione
SMILESCCCCN1C(=O)c2ccc(C(=O)N3CCCC3CCCO)cc2C1=O
InChIInChI=1S/C20H26N2O4/c1-2-3-10-22-19(25)16-9-8-14(13-17(16)20(22)26)18(24)21-11-4-6-15(21)7-5-12-23/h8-9,13,15,23H,2-7,10-12H2,1H3
InChIKeyHJHNCTVAKXZMPR-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.46
Rot. Bonds7

About 2-butyl-5-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]isoindole-1,3-dione

2-butyl-5-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]isoindole-1,3-dione (PubChem CID 75392247) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is 2-butyl-5-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-butyl-5-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]isoindole-1,3-dione
PubChem CID75392247
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name2-butyl-5-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]isoindole-1,3-dione
SMILESCCCCN1C(=O)c2ccc(C(=O)N3CCCC3CCCO)cc2C1=O
InChIInChI=1S/C20H26N2O4/c1-2-3-10-22-19(25)16-9-8-14(13-17(16)20(22)26)18(24)21-11-4-6-15(21)7-5-12-23/h8-9,13,15,23H,2-7,10-12H2,1H3
InChIKeyHJHNCTVAKXZMPR-UHFFFAOYSA-N
XLogP2.46
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-5-[4-(methylamino)piperidine-1-carbonyl]isoindole-1,3-dione
CID 119563122
2-butyl-5-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 112799563
5-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-butylisoindole-1,3-dione
CID 119595940
2-butyl-5-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]isoindole-1,3-dione
CID 42026157
2-butyl-5-[4-(ethylaminomethyl)piperidine-1-carbonyl]isoindole-1,3-dione;hydrochloride
CID 119647488
2-butyl-5-[4-(3,5-dichlorobenzoyl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 55556726
(3,5-dibromophenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 103932935
(4-amino-3-hydroxyphenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 107075139
2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 62468235
(3-bromo-4-fluorophenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 113354392
(4-fluoro-3-methoxyphenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 81284120
5-[2-(aminomethyl)piperidine-1-carbonyl]-2-methylisoindole-1,3-dione;hydrochloride
CID 119467995

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]isoindole-1,3-dione?
The IUPAC name of 2-butyl-5-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]isoindole-1,3-dione (CID 75392247) is 2-butyl-5-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]isoindole-1,3-dione.
What is the SMILES notation for 2-butyl-5-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]isoindole-1,3-dione?
The canonical SMILES for 2-butyl-5-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]isoindole-1,3-dione is CCCCN1C(=O)c2ccc(C(=O)N3CCCC3CCCO)cc2C1=O.
What is the InChIKey of 2-butyl-5-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]isoindole-1,3-dione?
The InChIKey is HJHNCTVAKXZMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-2-3-10-22-19(25)16-9-8-14(13-17(16)20(22)26)18(24)21-11-4-6-15(21)7-5-12-23/h8-9,13,15,23H,2-7,10-12H2,1H3.
What are the key properties of 2-butyl-5-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]isoindole-1,3-dione?
2-butyl-5-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]isoindole-1,3-dione has a molecular weight of 358.44 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]isoindole-1,3-dione is sourced from PubChem (CID 75392247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).