butan-2-yl 2-[1-[2-(2,5-dimethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate

C21H30N2O5 — CID 17096908

IUPACbutan-2-yl 2-[1-[2-(2,5-dimethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate
SMILESCCC(C)OC(=O)CC1C(=O)NCCN1C(=O)C(C)Oc1cc(C)ccc1C
InChIInChI=1S/C21H30N2O5/c1-6-15(4)27-19(24)12-17-20(25)22-9-10-23(17)21(26)16(5)28-18-11-13(2)7-8-14(18)3/h7-8,11,15-17H,6,9-10,12H2,1-5H3,(H,22,25)
InChIKeyFOWXZOPSLBKGLV-UHFFFAOYSA-N
MW390.48 g/mol
LogP2.13
Rot. Bonds7

About butan-2-yl 2-[1-[2-(2,5-dimethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate

butan-2-yl 2-[1-[2-(2,5-dimethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 17096908) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is butan-2-yl 2-[1-[2-(2,5-dimethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namebutan-2-yl 2-[1-[2-(2,5-dimethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate
PubChem CID17096908
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Namebutan-2-yl 2-[1-[2-(2,5-dimethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate
SMILESCCC(C)OC(=O)CC1C(=O)NCCN1C(=O)C(C)Oc1cc(C)ccc1C
InChIInChI=1S/C21H30N2O5/c1-6-15(4)27-19(24)12-17-20(25)22-9-10-23(17)21(26)16(5)28-18-11-13(2)7-8-14(18)3/h7-8,11,15-17H,6,9-10,12H2,1-5H3,(H,22,25)
InChIKeyFOWXZOPSLBKGLV-UHFFFAOYSA-N
XLogP2.13
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

butan-2-yl 2-[1-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]-3-oxopiperazin-2-yl]acetate
CID 54783904
butan-2-yl 2-[1-[2-(2-nitrophenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate
CID 17096928
methyl 2-[(2S)-1-[(2S)-2-(4-methylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate
CID 94182170
butan-2-yl 2-[1-(2-methoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17096892
butan-2-yl 2-[1-(4-chlorobutanoyl)-3-oxopiperazin-2-yl]acetate
CID 54792713
butan-2-yl 2-(3-oxo-1-tetradecanoylpiperazin-2-yl)acetate
CID 54789692
butan-2-yl 2-[1-[2-(2-bromo-4-ethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17096888
butan-2-yl 2-[1-[(3-iodo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17097109
butan-2-yl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 17097114
benzyl 2-[(2S)-1-[(2S)-2-(2,6-dimethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate
CID 9297508
2-[2-(2-butan-2-yloxy-2-oxoethyl)-3-oxopiperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 17096882
propyl 2-[(2S)-1-[(2S)-2-(4-ethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate
CID 9236888

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-[1-[2-(2,5-dimethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of butan-2-yl 2-[1-[2-(2,5-dimethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate (CID 17096908) is butan-2-yl 2-[1-[2-(2,5-dimethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for butan-2-yl 2-[1-[2-(2,5-dimethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for butan-2-yl 2-[1-[2-(2,5-dimethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate is CCC(C)OC(=O)CC1C(=O)NCCN1C(=O)C(C)Oc1cc(C)ccc1C.
What is the InChIKey of butan-2-yl 2-[1-[2-(2,5-dimethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is FOWXZOPSLBKGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-6-15(4)27-19(24)12-17-20(25)22-9-10-23(17)21(26)16(5)28-18-11-13(2)7-8-14(18)3/h7-8,11,15-17H,6,9-10,12H2,1-5H3,(H,22,25).
What are the key properties of butan-2-yl 2-[1-[2-(2,5-dimethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate?
butan-2-yl 2-[1-[2-(2,5-dimethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 390.48 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-[1-[2-(2,5-dimethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17096908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).