5-[2-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]ethyl]-4,5-dimethyl-3,6-dihydro-2-benzofuran-1-one

C24H30N4O3 — CID 118580006

IUPAC5-[2-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]ethyl]-4,5-dimethyl-3,6-dihydro-2-benzofuran-1-one
SMILESCC1=C2COC(=O)C2=CCC1(C)CCN1CCN(CCc2ccc3nonc3c2)CC1
InChIInChI=1S/C24H30N4O3/c1-17-20-16-30-23(29)19(20)5-7-24(17,2)8-10-28-13-11-27(12-14-28)9-6-18-3-4-21-22(15-18)26-31-25-21/h3-5,15H,6-14,16H2,1-2H3
InChIKeyVOZNUWOMIDVPSG-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.98
Rot. Bonds6

About 5-[2-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]ethyl]-4,5-dimethyl-3,6-dihydro-2-benzofuran-1-one

5-[2-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]ethyl]-4,5-dimethyl-3,6-dihydro-2-benzofuran-1-one (PubChem CID 118580006) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is 5-[2-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]ethyl]-4,5-dimethyl-3,6-dihydro-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[2-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]ethyl]-4,5-dimethyl-3,6-dihydro-2-benzofuran-1-one
PubChem CID118580006
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name5-[2-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]ethyl]-4,5-dimethyl-3,6-dihydro-2-benzofuran-1-one
SMILESCC1=C2COC(=O)C2=CCC1(C)CCN1CCN(CCc2ccc3nonc3c2)CC1
InChIInChI=1S/C24H30N4O3/c1-17-20-16-30-23(29)19(20)5-7-24(17,2)8-10-28-13-11-27(12-14-28)9-6-18-3-4-21-22(15-18)26-31-25-21/h3-5,15H,6-14,16H2,1-2H3
InChIKeyVOZNUWOMIDVPSG-UHFFFAOYSA-N
XLogP2.98
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]ethyl]-4,5-dimethyl-3,6-dihydro-2-benzofuran-1-one?
The IUPAC name of 5-[2-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]ethyl]-4,5-dimethyl-3,6-dihydro-2-benzofuran-1-one (CID 118580006) is 5-[2-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]ethyl]-4,5-dimethyl-3,6-dihydro-2-benzofuran-1-one.
What is the SMILES notation for 5-[2-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]ethyl]-4,5-dimethyl-3,6-dihydro-2-benzofuran-1-one?
The canonical SMILES for 5-[2-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]ethyl]-4,5-dimethyl-3,6-dihydro-2-benzofuran-1-one is CC1=C2COC(=O)C2=CCC1(C)CCN1CCN(CCc2ccc3nonc3c2)CC1.
What is the InChIKey of 5-[2-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]ethyl]-4,5-dimethyl-3,6-dihydro-2-benzofuran-1-one?
The InChIKey is VOZNUWOMIDVPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-17-20-16-30-23(29)19(20)5-7-24(17,2)8-10-28-13-11-27(12-14-28)9-6-18-3-4-21-22(15-18)26-31-25-21/h3-5,15H,6-14,16H2,1-2H3.
What are the key properties of 5-[2-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]ethyl]-4,5-dimethyl-3,6-dihydro-2-benzofuran-1-one?
5-[2-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]ethyl]-4,5-dimethyl-3,6-dihydro-2-benzofuran-1-one has a molecular weight of 422.53 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]ethyl]-4,5-dimethyl-3,6-dihydro-2-benzofuran-1-one is sourced from PubChem (CID 118580006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).