3-[3-[4-(4-ethylbenzoyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione

C26H27N5O4 — CID 130328525

IUPAC3-[3-[4-(4-ethylbenzoyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione
SMILESCCc1ccc(C(=O)N2CCN(CCCn3c4c(n[n+]3[O-])C(=O)c3ccccc3C4=O)CC2)cc1
InChIInChI=1S/C26H27N5O4/c1-2-18-8-10-19(11-9-18)26(34)29-16-14-28(15-17-29)12-5-13-30-23-22(27-31(30)35)24(32)20-6-3-4-7-21(20)25(23)33/h3-4,6-11H,2,5,12-17H2,1H3
InChIKeyQFIQNWQMVYREDH-UHFFFAOYSA-N
MW473.53 g/mol
LogP1.70
Rot. Bonds6

About 3-[3-[4-(4-ethylbenzoyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione

3-[3-[4-(4-ethylbenzoyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione (PubChem CID 130328525) has the molecular formula C26H27N5O4 and a molecular weight of 473.53 g/mol. Its IUPAC name is 3-[3-[4-(4-ethylbenzoyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione.

Molecular Properties

Compound Name3-[3-[4-(4-ethylbenzoyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione
PubChem CID130328525
Molecular FormulaC26H27N5O4
Molecular Weight473.53 g/mol
Exact Mass473.21
IUPAC Name3-[3-[4-(4-ethylbenzoyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione
SMILESCCc1ccc(C(=O)N2CCN(CCCn3c4c(n[n+]3[O-])C(=O)c3ccccc3C4=O)CC2)cc1
InChIInChI=1S/C26H27N5O4/c1-2-18-8-10-19(11-9-18)26(34)29-16-14-28(15-17-29)12-5-13-30-23-22(27-31(30)35)24(32)20-6-3-4-7-21(20)25(23)33/h3-4,6-11H,2,5,12-17H2,1H3
InChIKeyQFIQNWQMVYREDH-UHFFFAOYSA-N
XLogP1.70
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(4-ethylphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 94063036
2-[3-[4-(4-ethylbenzoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 46593384
2-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]isoindole-1,3-dione
CID 168517457
3-[2-[4-[4-[[2-(4-methylphenyl)phenyl]methyl]piperazin-1-yl]phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione
CID 130328503
(4-hexylpiperazin-1-yl)-(4-hydroxyphenyl)methanone
CID 10779884
(4-ethylphenyl)-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methanone
CID 71571378
[4-(methylsulfonylmethyl)phenyl]-(4-propylpiperazin-1-yl)methanone
CID 112790428
[4-(9,10-dioxoanthracene-2-carbonyl)piperazin-1-yl]methanesulfinate
CID 170189766
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 19294945
(4-ethylphenyl)-[4-(pyridazine-4-carbonyl)piperazin-1-yl]methanone
CID 146084360
(4-ethylphenyl)-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]methanone
CID 47025132
N-ethyl-4-[4-(4-ethylbenzoyl)piperazine-1-carbonyl]benzenesulfonamide
CID 32771990

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(4-ethylbenzoyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione?
The IUPAC name of 3-[3-[4-(4-ethylbenzoyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione (CID 130328525) is 3-[3-[4-(4-ethylbenzoyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione.
What is the SMILES notation for 3-[3-[4-(4-ethylbenzoyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione?
The canonical SMILES for 3-[3-[4-(4-ethylbenzoyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione is CCc1ccc(C(=O)N2CCN(CCCn3c4c(n[n+]3[O-])C(=O)c3ccccc3C4=O)CC2)cc1.
What is the InChIKey of 3-[3-[4-(4-ethylbenzoyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione?
The InChIKey is QFIQNWQMVYREDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4/c1-2-18-8-10-19(11-9-18)26(34)29-16-14-28(15-17-29)12-5-13-30-23-22(27-31(30)35)24(32)20-6-3-4-7-21(20)25(23)33/h3-4,6-11H,2,5,12-17H2,1H3.
What are the key properties of 3-[3-[4-(4-ethylbenzoyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione?
3-[3-[4-(4-ethylbenzoyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione has a molecular weight of 473.53 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(4-ethylbenzoyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione is sourced from PubChem (CID 130328525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).