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

C25H38N2O5 — CID 54783904

IUPACbutan-2-yl 2-[1-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]-3-oxopiperazin-2-yl]acetate
SMILESCCC(C)OC(=O)CC1C(=O)NCCN1C(=O)C(C)(C)CCCOc1cc(C)ccc1C
InChIInChI=1S/C25H38N2O5/c1-7-19(4)32-22(28)16-20-23(29)26-12-13-27(20)24(30)25(5,6)11-8-14-31-21-15-17(2)9-10-18(21)3/h9-10,15,19-20H,7-8,11-14,16H2,1-6H3,(H,26,29)
InChIKeySVRZBZLIRCPZLV-UHFFFAOYSA-N
MW446.59 g/mol
LogP3.55
Rot. Bonds10

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

butan-2-yl 2-[1-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 54783904) has the molecular formula C25H38N2O5 and a molecular weight of 446.59 g/mol. Its IUPAC name is butan-2-yl 2-[1-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namebutan-2-yl 2-[1-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]-3-oxopiperazin-2-yl]acetate
PubChem CID54783904
Molecular FormulaC25H38N2O5
Molecular Weight446.59 g/mol
Exact Mass446.28
IUPAC Namebutan-2-yl 2-[1-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]-3-oxopiperazin-2-yl]acetate
SMILESCCC(C)OC(=O)CC1C(=O)NCCN1C(=O)C(C)(C)CCCOc1cc(C)ccc1C
InChIInChI=1S/C25H38N2O5/c1-7-19(4)32-22(28)16-20-23(29)26-12-13-27(20)24(30)25(5,6)11-8-14-31-21-15-17(2)9-10-18(21)3/h9-10,15,19-20H,7-8,11-14,16H2,1-6H3,(H,26,29)
InChIKeySVRZBZLIRCPZLV-UHFFFAOYSA-N
XLogP3.55
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butan-2-yl 2-[1-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]-3-oxopiperazin-2-yl]acetate with MolForge

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Related Compounds

butan-2-yl 2-[1-[2-(2,5-dimethylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate
CID 17096908
5-(2,5-dimethylphenoxy)-1-[4-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]piperazin-1-yl]-2,2-dimethylpentan-1-one
CID 54784533
butan-2-yl 2-[1-(4-chlorobutanoyl)-3-oxopiperazin-2-yl]acetate
CID 54792713
butan-2-yl 2-[1-(2-methoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17096892
butan-2-yl 2-[1-[2-(2-bromo-4-ethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17096888
butan-2-yl 2-(3-oxo-1-tetradecanoylpiperazin-2-yl)acetate
CID 54789692
5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-morpholin-4-ylpentan-1-one
CID 54783497
butan-2-yl 2-[3-oxo-1-[2-(4-phenylphenoxy)acetyl]piperazin-2-yl]acetate
CID 17096909
butan-2-yl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 17097114
2-[2-(2-butan-2-yloxy-2-oxoethyl)-3-oxopiperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 17096882
butan-2-yl 2-[1-(cyclopropanecarbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 17097118
butan-2-yl 2-[1-[(3-iodo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17097109

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-[1-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of butan-2-yl 2-[1-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]-3-oxopiperazin-2-yl]acetate (CID 54783904) is butan-2-yl 2-[1-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for butan-2-yl 2-[1-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for butan-2-yl 2-[1-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]-3-oxopiperazin-2-yl]acetate is CCC(C)OC(=O)CC1C(=O)NCCN1C(=O)C(C)(C)CCCOc1cc(C)ccc1C.
What is the InChIKey of butan-2-yl 2-[1-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is SVRZBZLIRCPZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O5/c1-7-19(4)32-22(28)16-20-23(29)26-12-13-27(20)24(30)25(5,6)11-8-14-31-21-15-17(2)9-10-18(21)3/h9-10,15,19-20H,7-8,11-14,16H2,1-6H3,(H,26,29).
What are the key properties of butan-2-yl 2-[1-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]-3-oxopiperazin-2-yl]acetate?
butan-2-yl 2-[1-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 446.59 g/mol, XLogP of 3.55, 10 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-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 54783904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).