3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclobut-3-ene-1,2-dione

C25H26N2O3 — CID 20926840

IUPAC3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclobut-3-ene-1,2-dione
SMILESCOc1ccccc1N1CCN(c2c(-c3ccc4c(c3)CCCC4)c(=O)c2=O)CC1
InChIInChI=1S/C25H26N2O3/c1-30-21-9-5-4-8-20(21)26-12-14-27(15-13-26)23-22(24(28)25(23)29)19-11-10-17-6-2-3-7-18(17)16-19/h4-5,8-11,16H,2-3,6-7,12-15H2,1H3
InChIKeyAQTNNIWYXDRKMK-UHFFFAOYSA-N
MW402.49 g/mol
LogP3.16
Rot. Bonds4

About 3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclobut-3-ene-1,2-dione

3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclobut-3-ene-1,2-dione (PubChem CID 20926840) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is 3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclobut-3-ene-1,2-dione
PubChem CID20926840
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclobut-3-ene-1,2-dione
SMILESCOc1ccccc1N1CCN(c2c(-c3ccc4c(c3)CCCC4)c(=O)c2=O)CC1
InChIInChI=1S/C25H26N2O3/c1-30-21-9-5-4-8-20(21)26-12-14-27(15-13-26)23-22(24(28)25(23)29)19-11-10-17-6-2-3-7-18(17)16-19/h4-5,8-11,16H,2-3,6-7,12-15H2,1H3
InChIKeyAQTNNIWYXDRKMK-UHFFFAOYSA-N
XLogP3.16
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione
CID 20921684
3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione
CID 20917462
2,3-dihydro-1H-inden-5-yl-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 9118183
3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclobut-3-ene-1,2-dione
CID 20926844
N-(2,3-dihydro-1H-inden-5-yl)-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 17249760
(2R)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 1324667
4-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexan-1-one
CID 10565307
1-(2-methoxyphenyl)-4-nitrosopiperazine
CID 154814146
[4-(2-methoxyphenyl)piperazin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 7494639
(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 2442399
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-phenylcyclobut-3-ene-1,2-dione
CID 22550381
1-(3,5-dichlorophenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 2741701

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclobut-3-ene-1,2-dione (CID 20926840) is 3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclobut-3-ene-1,2-dione is COc1ccccc1N1CCN(c2c(-c3ccc4c(c3)CCCC4)c(=O)c2=O)CC1.
What is the InChIKey of 3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclobut-3-ene-1,2-dione?
The InChIKey is AQTNNIWYXDRKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-30-21-9-5-4-8-20(21)26-12-14-27(15-13-26)23-22(24(28)25(23)29)19-11-10-17-6-2-3-7-18(17)16-19/h4-5,8-11,16H,2-3,6-7,12-15H2,1H3.
What are the key properties of 3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclobut-3-ene-1,2-dione?
3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclobut-3-ene-1,2-dione has a molecular weight of 402.49 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 20926840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).