2-[4-[4-(furan-2-carbonyl)piperazin-1-yl]butyl]isoindole-1,3-dione

C21H23N3O4 — CID 646155

IUPAC2-[4-[4-(furan-2-carbonyl)piperazin-1-yl]butyl]isoindole-1,3-dione
SMILESO=C(c1ccco1)N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C21H23N3O4/c25-19-16-6-1-2-7-17(16)20(26)24(19)10-4-3-9-22-11-13-23(14-12-22)21(27)18-8-5-15-28-18/h1-2,5-8,15H,3-4,9-14H2
InChIKeyIDNJGJKFUHTLFV-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.11
Rot. Bonds6

About 2-[4-[4-(furan-2-carbonyl)piperazin-1-yl]butyl]isoindole-1,3-dione

2-[4-[4-(furan-2-carbonyl)piperazin-1-yl]butyl]isoindole-1,3-dione (PubChem CID 646155) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 2-[4-[4-(furan-2-carbonyl)piperazin-1-yl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-(furan-2-carbonyl)piperazin-1-yl]butyl]isoindole-1,3-dione
PubChem CID646155
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name2-[4-[4-(furan-2-carbonyl)piperazin-1-yl]butyl]isoindole-1,3-dione
SMILESO=C(c1ccco1)N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C21H23N3O4/c25-19-16-6-1-2-7-17(16)20(26)24(19)10-4-3-9-22-11-13-23(14-12-22)21(27)18-8-5-15-28-18/h1-2,5-8,15H,3-4,9-14H2
InChIKeyIDNJGJKFUHTLFV-UHFFFAOYSA-N
XLogP2.11
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(Furan-2-yl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 887709
acs.jmedchem.1c00409_ST.164
CID 9903743
N-[2-[(1R,5S)-3-(3-carbamoylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-N-(cyclohexylmethyl)furan-2-carboxamide
CID 155535351
Furan-2-yl-[4-(4-methoxy-benzoyl)-piperidin-1-yl]-methanone
CID 652876
N-[2-phenyl-1-(1-piperidinylcarbonyl)vinyl]-2-furamide
CID 738317
Methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-carboxylate
CID 2628319
2-butyl-N-(furan-2-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxamide
CID 2667282
5-[4-(2-Furylcarbonyl)piperazino]-5-oxo-3-phenylpentanoic acid
CID 2812276
N-(furan-2-ylmethyl)-2-(2-methoxyethyl)-1,3-dioxoisoindole-5-carboxamide
CID 2974655
2-ethyl-N-(2-furylmethyl)-1,3-dioxoisoindoline-5-carboxamide
CID 4367205
1-[4-(2-Furylcarbonyl)piperazinyl]-2-(2-methoxyphenyl)ethan-1-one
CID 6470283
(E)-3-(2-ethoxyphenyl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 9509480

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(furan-2-carbonyl)piperazin-1-yl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[4-(furan-2-carbonyl)piperazin-1-yl]butyl]isoindole-1,3-dione (CID 646155) is 2-[4-[4-(furan-2-carbonyl)piperazin-1-yl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-(furan-2-carbonyl)piperazin-1-yl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-(furan-2-carbonyl)piperazin-1-yl]butyl]isoindole-1,3-dione is O=C(c1ccco1)N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 2-[4-[4-(furan-2-carbonyl)piperazin-1-yl]butyl]isoindole-1,3-dione?
The InChIKey is IDNJGJKFUHTLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c25-19-16-6-1-2-7-17(16)20(26)24(19)10-4-3-9-22-11-13-23(14-12-22)21(27)18-8-5-15-28-18/h1-2,5-8,15H,3-4,9-14H2.
What are the key properties of 2-[4-[4-(furan-2-carbonyl)piperazin-1-yl]butyl]isoindole-1,3-dione?
2-[4-[4-(furan-2-carbonyl)piperazin-1-yl]butyl]isoindole-1,3-dione has a molecular weight of 381.43 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(furan-2-carbonyl)piperazin-1-yl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 646155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).