1-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-4-(4-pentoxyphenyl)butane-1,4-dione

C25H35N3O6 — CID 55470812

IUPAC1-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-4-(4-pentoxyphenyl)butane-1,4-dione
SMILESCCCCCOc1ccc(C(=O)CCC(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)cc1
InChIInChI=1S/C25H35N3O6/c1-2-3-4-17-34-21-7-5-20(6-8-21)22(29)9-10-23(30)26-11-13-27(14-12-26)24(31)25(32)28-15-18-33-19-16-28/h5-8H,2-4,9-19H2,1H3
InChIKeyAXHTVJYPXQZZPC-UHFFFAOYSA-N
MW473.57 g/mol
LogP1.75
Rot. Bonds9

About 1-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-4-(4-pentoxyphenyl)butane-1,4-dione

1-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-4-(4-pentoxyphenyl)butane-1,4-dione (PubChem CID 55470812) has the molecular formula C25H35N3O6 and a molecular weight of 473.57 g/mol. Its IUPAC name is 1-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-4-(4-pentoxyphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-4-(4-pentoxyphenyl)butane-1,4-dione
PubChem CID55470812
Molecular FormulaC25H35N3O6
Molecular Weight473.57 g/mol
Exact Mass473.25
IUPAC Name1-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-4-(4-pentoxyphenyl)butane-1,4-dione
SMILESCCCCCOc1ccc(C(=O)CCC(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)cc1
InChIInChI=1S/C25H35N3O6/c1-2-3-4-17-34-21-7-5-20(6-8-21)22(29)9-10-23(30)26-11-13-27(14-12-26)24(31)25(32)28-15-18-33-19-16-28/h5-8H,2-4,9-19H2,1H3
InChIKeyAXHTVJYPXQZZPC-UHFFFAOYSA-N
XLogP1.75
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-4-(4-pentoxyphenyl)butane-1,4-dione with MolForge

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Related Compounds

1-(4-methylpiperazin-1-yl)-4-(4-pentoxyphenyl)butane-1,4-dione
CID 112759546
1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-4-(4-pentoxyphenyl)butane-1,4-dione
CID 55851103
N-cyclopropyl-2-[4-[4-oxo-4-(4-pentoxyphenyl)butanoyl]piperazin-1-yl]acetamide
CID 55389748
morpholin-4-yl-[4-(4-octoxyphenyl)phenyl]methanone
CID 3399674
1-[4-(4-hydroxyphenyl)piperazin-1-yl]-4-(4-propoxyphenyl)butane-1,4-dione
CID 78777581
1-[4-(4-butoxybenzoyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 55496513
1-morpholin-4-yl-2-(4-octanoylpiperazin-1-yl)ethane-1,2-dione
CID 55554342
1-(4-acetylpiperazin-1-yl)-4-(4-ethoxyphenyl)butane-1,4-dione
CID 78777689
1-[4-(2-morpholin-4-ylethoxy)phenyl]butan-1-one
CID 66821978
3-morpholin-4-ium-4-yl-1-(4-pentoxyphenyl)propan-1-one chloride
CID 44659622
4-heptoxy-N-(morpholine-4-carbothioyl)benzamide
CID 4950894
morpholin-4-yl-[1-(4-pentoxybenzoyl)piperidin-4-yl]methanone
CID 112767205

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-4-(4-pentoxyphenyl)butane-1,4-dione?
The IUPAC name of 1-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-4-(4-pentoxyphenyl)butane-1,4-dione (CID 55470812) is 1-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-4-(4-pentoxyphenyl)butane-1,4-dione.
What is the SMILES notation for 1-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-4-(4-pentoxyphenyl)butane-1,4-dione?
The canonical SMILES for 1-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-4-(4-pentoxyphenyl)butane-1,4-dione is CCCCCOc1ccc(C(=O)CCC(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)cc1.
What is the InChIKey of 1-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-4-(4-pentoxyphenyl)butane-1,4-dione?
The InChIKey is AXHTVJYPXQZZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O6/c1-2-3-4-17-34-21-7-5-20(6-8-21)22(29)9-10-23(30)26-11-13-27(14-12-26)24(31)25(32)28-15-18-33-19-16-28/h5-8H,2-4,9-19H2,1H3.
What are the key properties of 1-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-4-(4-pentoxyphenyl)butane-1,4-dione?
1-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-4-(4-pentoxyphenyl)butane-1,4-dione has a molecular weight of 473.57 g/mol, XLogP of 1.75, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-4-(4-pentoxyphenyl)butane-1,4-dione is sourced from PubChem (CID 55470812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).