butyl 2-[1-[2-[3-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate

C23H34N4O5 — CID 54823094

IUPACbutyl 2-[1-[2-[3-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCOC(=O)CC1C(=O)NCCN1CC(=O)Nc1cccc(NC(=O)C(C)(C)C)c1
InChIInChI=1S/C23H34N4O5/c1-5-6-12-32-20(29)14-18-21(30)24-10-11-27(18)15-19(28)25-16-8-7-9-17(13-16)26-22(31)23(2,3)4/h7-9,13,18H,5-6,10-12,14-15H2,1-4H3,(H,24,30)(H,25,28)(H,26,31)
InChIKeyVQEODWSKYVWLHS-UHFFFAOYSA-N
MW446.55 g/mol
LogP2.14
Rot. Bonds9

About butyl 2-[1-[2-[3-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate

butyl 2-[1-[2-[3-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 54823094) has the molecular formula C23H34N4O5 and a molecular weight of 446.55 g/mol. Its IUPAC name is butyl 2-[1-[2-[3-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[1-[2-[3-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
PubChem CID54823094
Molecular FormulaC23H34N4O5
Molecular Weight446.55 g/mol
Exact Mass446.25
IUPAC Namebutyl 2-[1-[2-[3-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCOC(=O)CC1C(=O)NCCN1CC(=O)Nc1cccc(NC(=O)C(C)(C)C)c1
InChIInChI=1S/C23H34N4O5/c1-5-6-12-32-20(29)14-18-21(30)24-10-11-27(18)15-19(28)25-16-8-7-9-17(13-16)26-22(31)23(2,3)4/h7-9,13,18H,5-6,10-12,14-15H2,1-4H3,(H,24,30)(H,25,28)(H,26,31)
InChIKeyVQEODWSKYVWLHS-UHFFFAOYSA-N
XLogP2.14
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 2-[1-[2-[3-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate with MolForge

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Related Compounds

butyl 2-[1-[2-(3-chloroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54822781
butyl 2-[1-[2-(4-butoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54822905
butyl 2-[1-[2-[3-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54822729
propyl 2-[1-[2-(3-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54819589
butyl 2-[1-[2-[3-[benzyl(methyl)carbamoyl]anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54823128
butyl 2-[1-[2-[4-(2-methoxyethoxy)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54823089
butyl 2-[1-[2-(2-butoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54822936
2-methylpropyl 2-[1-[2-(3-acetamidoanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54822571
propyl 2-[1-[2-[3-(3-methoxypropylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54819699
propyl 2-[1-[2-[3-(2-methylpropoxy)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54819855
propyl 2-[3-oxo-1-[2-oxo-2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]piperazin-2-yl]acetate
CID 54819832
propyl 2-[1-[2-(3,5-dimethylanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54819883

Frequently Asked Questions

What is the IUPAC name of butyl 2-[1-[2-[3-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of butyl 2-[1-[2-[3-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate (CID 54823094) is butyl 2-[1-[2-[3-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for butyl 2-[1-[2-[3-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for butyl 2-[1-[2-[3-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate is CCCCOC(=O)CC1C(=O)NCCN1CC(=O)Nc1cccc(NC(=O)C(C)(C)C)c1.
What is the InChIKey of butyl 2-[1-[2-[3-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is VQEODWSKYVWLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O5/c1-5-6-12-32-20(29)14-18-21(30)24-10-11-27(18)15-19(28)25-16-8-7-9-17(13-16)26-22(31)23(2,3)4/h7-9,13,18H,5-6,10-12,14-15H2,1-4H3,(H,24,30)(H,25,28)(H,26,31).
What are the key properties of butyl 2-[1-[2-[3-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
butyl 2-[1-[2-[3-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 446.55 g/mol, XLogP of 2.14, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[1-[2-[3-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 54823094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).