2-[2-[4-[4-(3,4-dimethylphenoxy)-2-hydroxybutyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione

C30H35N3O4 — CID 56724978

IUPAC2-[2-[4-[4-(3,4-dimethylphenoxy)-2-hydroxybutyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
SMILESCc1ccc(OCCC(O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1C
InChIInChI=1S/C30H35N3O4/c1-21-9-10-25(19-22(21)2)37-18-11-24(34)20-32-14-12-31(13-15-32)16-17-33-29(35)26-7-3-5-23-6-4-8-27(28(23)26)30(33)36/h3-10,19,24,34H,11-18,20H2,1-2H3
InChIKeyNBFVLPNUVVYAQF-UHFFFAOYSA-N
MW501.63 g/mol
LogP3.50
Rot. Bonds9

About 2-[2-[4-[4-(3,4-dimethylphenoxy)-2-hydroxybutyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione

2-[2-[4-[4-(3,4-dimethylphenoxy)-2-hydroxybutyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 56724978) has the molecular formula C30H35N3O4 and a molecular weight of 501.63 g/mol. Its IUPAC name is 2-[2-[4-[4-(3,4-dimethylphenoxy)-2-hydroxybutyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-[4-(3,4-dimethylphenoxy)-2-hydroxybutyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
PubChem CID56724978
Molecular FormulaC30H35N3O4
Molecular Weight501.63 g/mol
Exact Mass501.26
IUPAC Name2-[2-[4-[4-(3,4-dimethylphenoxy)-2-hydroxybutyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
SMILESCc1ccc(OCCC(O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1C
InChIInChI=1S/C30H35N3O4/c1-21-9-10-25(19-22(21)2)37-18-11-24(34)20-32-14-12-31(13-15-32)16-17-33-29(35)26-7-3-5-23-6-4-8-27(28(23)26)30(33)36/h3-10,19,24,34H,11-18,20H2,1-2H3
InChIKeyNBFVLPNUVVYAQF-UHFFFAOYSA-N
XLogP3.50
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[4-[4-(3,4-dimethylphenoxy)-2-hydroxybutyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione with MolForge

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Related Compounds

2-[2-[4-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 30723556
2-[2-[4-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 4101267
2-[2-[4-[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 30723563
2-[2-[4-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 4580819
2-[2-[4-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 30652009
2-[2-[4-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 5187268
2-[2-[4-[2-hydroxy-3-[(3,4,5-trimethoxyphenyl)methoxy]propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione chloride
CID 53347418
2-[[4-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]piperazin-1-yl]methyl]benzo[de]isoquinoline-1,3-dione
CID 92945164
2-[2-[4-[3-(4-tert-butylcyclohexyl)oxy-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione dichloride
CID 21237516
2-[2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 21060622
1-(2,6-dimethylmorpholin-4-yl)-4-(3,4-dimethylphenoxy)butan-2-ol
CID 56724974
(2R)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-(3,4-dimethylphenoxy)butan-2-ol
CID 35581761

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-(3,4-dimethylphenoxy)-2-hydroxybutyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-[4-[4-(3,4-dimethylphenoxy)-2-hydroxybutyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione (CID 56724978) is 2-[2-[4-[4-(3,4-dimethylphenoxy)-2-hydroxybutyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-[4-[4-(3,4-dimethylphenoxy)-2-hydroxybutyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-[4-[4-(3,4-dimethylphenoxy)-2-hydroxybutyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione is Cc1ccc(OCCC(O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1C.
What is the InChIKey of 2-[2-[4-[4-(3,4-dimethylphenoxy)-2-hydroxybutyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is NBFVLPNUVVYAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O4/c1-21-9-10-25(19-22(21)2)37-18-11-24(34)20-32-14-12-31(13-15-32)16-17-33-29(35)26-7-3-5-23-6-4-8-27(28(23)26)30(33)36/h3-10,19,24,34H,11-18,20H2,1-2H3.
What are the key properties of 2-[2-[4-[4-(3,4-dimethylphenoxy)-2-hydroxybutyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
2-[2-[4-[4-(3,4-dimethylphenoxy)-2-hydroxybutyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 501.63 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-(3,4-dimethylphenoxy)-2-hydroxybutyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 56724978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).