3-[3-[2-(4-ethylphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione;hydrochloride

C22H31ClN4O3 — CID 120741684

IUPAC3-[3-[2-(4-ethylphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione;hydrochloride
SMILESCCc1ccc(C2CNCCN2C(=O)CCN2C(=O)NC3(CCCC3)C2=O)cc1.Cl
InChIInChI=1S/C22H30N4O3.ClH/c1-2-16-5-7-17(8-6-16)18-15-23-12-14-25(18)19(27)9-13-26-20(28)22(24-21(26)29)10-3-4-11-22;/h5-8,18,23H,2-4,9-15H2,1H3,(H,24,29);1H
InChIKeyZEPBLJYYLWKAOP-UHFFFAOYSA-N
MW434.97 g/mol
LogP2.40
Rot. Bonds5

About 3-[3-[2-(4-ethylphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione;hydrochloride

3-[3-[2-(4-ethylphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione;hydrochloride (PubChem CID 120741684) has the molecular formula C22H31ClN4O3 and a molecular weight of 434.97 g/mol. Its IUPAC name is 3-[3-[2-(4-ethylphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione;hydrochloride.

Molecular Properties

Compound Name3-[3-[2-(4-ethylphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione;hydrochloride
PubChem CID120741684
Molecular FormulaC22H31ClN4O3
Molecular Weight434.97 g/mol
Exact Mass434.21
IUPAC Name3-[3-[2-(4-ethylphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione;hydrochloride
SMILESCCc1ccc(C2CNCCN2C(=O)CCN2C(=O)NC3(CCCC3)C2=O)cc1.Cl
InChIInChI=1S/C22H30N4O3.ClH/c1-2-16-5-7-17(8-6-16)18-15-23-12-14-25(18)19(27)9-13-26-20(28)22(24-21(26)29)10-3-4-11-22;/h5-8,18,23H,2-4,9-15H2,1H3,(H,24,29);1H
InChIKeyZEPBLJYYLWKAOP-UHFFFAOYSA-N
XLogP2.40
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.97
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[2-(4-ethylphenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 120741479
1-[2-(4-ethylphenyl)piperazin-1-yl]butan-1-one
CID 120740551
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[2-(4-ethylphenyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120740438
1-[2-(4-ethylphenyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 120741031
2-[2-[2-(4-ethylphenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 120741541
1-[2-(4-ethylphenyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one;hydrochloride
CID 120741414
1-[2-(4-ethylphenyl)piperazin-1-yl]-2-(4-ethylpiperazin-1-yl)ethanone;dihydrochloride
CID 120740374
5-[2-(4-ethylphenyl)piperazin-1-yl]-N,N-dimethyl-5-oxopentanamide
CID 120740657
2-(cyclopropylmethoxy)-1-[2-(4-ethylphenyl)piperazin-1-yl]ethanone;hydrochloride
CID 120741616
1-[2-(4-ethylphenyl)piperazin-1-yl]-2-(1-morpholin-4-ylcyclopentyl)ethanone
CID 120740827
1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(2-propan-2-ylimidazol-1-yl)propan-1-one;dihydrochloride
CID 120740568
2-butoxy-1-[2-(4-ethylphenyl)piperazin-1-yl]ethanone;hydrochloride
CID 120740942

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(4-ethylphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione;hydrochloride?
The IUPAC name of 3-[3-[2-(4-ethylphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione;hydrochloride (CID 120741684) is 3-[3-[2-(4-ethylphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione;hydrochloride.
What is the SMILES notation for 3-[3-[2-(4-ethylphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione;hydrochloride?
The canonical SMILES for 3-[3-[2-(4-ethylphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione;hydrochloride is CCc1ccc(C2CNCCN2C(=O)CCN2C(=O)NC3(CCCC3)C2=O)cc1.Cl.
What is the InChIKey of 3-[3-[2-(4-ethylphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione;hydrochloride?
The InChIKey is ZEPBLJYYLWKAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3.ClH/c1-2-16-5-7-17(8-6-16)18-15-23-12-14-25(18)19(27)9-13-26-20(28)22(24-21(26)29)10-3-4-11-22;/h5-8,18,23H,2-4,9-15H2,1H3,(H,24,29);1H.
What are the key properties of 3-[3-[2-(4-ethylphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione;hydrochloride?
3-[3-[2-(4-ethylphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione;hydrochloride has a molecular weight of 434.97 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(4-ethylphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione;hydrochloride is sourced from PubChem (CID 120741684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).