1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]pentane-1,4-dione

C21H30N2O4 — CID 108536062

IUPAC1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]pentane-1,4-dione
SMILESCC(=O)CCC(=O)N1CCN(C(=O)C(C)Oc2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C21H30N2O4/c1-15(2)18-6-8-19(9-7-18)27-17(4)21(26)23-13-11-22(12-14-23)20(25)10-5-16(3)24/h6-9,15,17H,5,10-14H2,1-4H3
InChIKeyMOSIHJOUXVDTEZ-UHFFFAOYSA-N
MW374.48 g/mol
LogP2.62
Rot. Bonds7

About 1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]pentane-1,4-dione

1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]pentane-1,4-dione (PubChem CID 108536062) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]pentane-1,4-dione.

Molecular Properties

Compound Name1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]pentane-1,4-dione
PubChem CID108536062
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]pentane-1,4-dione
SMILESCC(=O)CCC(=O)N1CCN(C(=O)C(C)Oc2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C21H30N2O4/c1-15(2)18-6-8-19(9-7-18)27-17(4)21(26)23-13-11-22(12-14-23)20(25)10-5-16(3)24/h6-9,15,17H,5,10-14H2,1-4H3
InChIKeyMOSIHJOUXVDTEZ-UHFFFAOYSA-N
XLogP2.62
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]pentane-1,4-dione with MolForge

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Related Compounds

1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108546840
(2R)-2-(4-propan-2-ylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 95358331
2-ethyl-1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]butan-1-one
CID 108536039
1-[4-(2-phenylacetyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108534738
1-[4-(3-cyclohexylpropanoyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108546821
2-methyl-1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 108546843
1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108568972
1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108544454
ethyl 4-[4-[2-(4-hydroxyphenoxy)propanoyl]piperazin-1-yl]-4-oxobutanoate
CID 108568096
1-[4-[2-(4-chlorophenoxy)propanoyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 108535916
1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108534785
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108533738

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]pentane-1,4-dione?
The IUPAC name of 1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]pentane-1,4-dione (CID 108536062) is 1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]pentane-1,4-dione.
What is the SMILES notation for 1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]pentane-1,4-dione?
The canonical SMILES for 1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]pentane-1,4-dione is CC(=O)CCC(=O)N1CCN(C(=O)C(C)Oc2ccc(C(C)C)cc2)CC1.
What is the InChIKey of 1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]pentane-1,4-dione?
The InChIKey is MOSIHJOUXVDTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-15(2)18-6-8-19(9-7-18)27-17(4)21(26)23-13-11-22(12-14-23)20(25)10-5-16(3)24/h6-9,15,17H,5,10-14H2,1-4H3.
What are the key properties of 1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]pentane-1,4-dione?
1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]pentane-1,4-dione has a molecular weight of 374.48 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]pentane-1,4-dione is sourced from PubChem (CID 108536062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).