2-methylpropyl 2-[3-oxo-1-[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]piperazin-2-yl]acetate

C26H33N3O6 — CID 54822312

IUPAC2-methylpropyl 2-[3-oxo-1-[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]piperazin-2-yl]acetate
SMILESCC(C)COC(=O)CC1C(=O)NCCN1CC(=O)Nc1ccc(OCCOc2ccccc2)cc1
InChIInChI=1S/C26H33N3O6/c1-19(2)18-35-25(31)16-23-26(32)27-12-13-29(23)17-24(30)28-20-8-10-22(11-9-20)34-15-14-33-21-6-4-3-5-7-21/h3-11,19,23H,12-18H2,1-2H3,(H,27,32)(H,28,30)
InChIKeyFVCYZXYEKLSOMW-UHFFFAOYSA-N
MW483.57 g/mol
LogP2.47
Rot. Bonds12

About 2-methylpropyl 2-[3-oxo-1-[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]piperazin-2-yl]acetate

2-methylpropyl 2-[3-oxo-1-[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]piperazin-2-yl]acetate (PubChem CID 54822312) has the molecular formula C26H33N3O6 and a molecular weight of 483.57 g/mol. Its IUPAC name is 2-methylpropyl 2-[3-oxo-1-[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]piperazin-2-yl]acetate.

Molecular Properties

Compound Name2-methylpropyl 2-[3-oxo-1-[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]piperazin-2-yl]acetate
PubChem CID54822312
Molecular FormulaC26H33N3O6
Molecular Weight483.57 g/mol
Exact Mass483.24
IUPAC Name2-methylpropyl 2-[3-oxo-1-[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]piperazin-2-yl]acetate
SMILESCC(C)COC(=O)CC1C(=O)NCCN1CC(=O)Nc1ccc(OCCOc2ccccc2)cc1
InChIInChI=1S/C26H33N3O6/c1-19(2)18-35-25(31)16-23-26(32)27-12-13-29(23)17-24(30)28-20-8-10-22(11-9-20)34-15-14-33-21-6-4-3-5-7-21/h3-11,19,23H,12-18H2,1-2H3,(H,27,32)(H,28,30)
InChIKeyFVCYZXYEKLSOMW-UHFFFAOYSA-N
XLogP2.47
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-methylpropyl 2-[3-oxo-1-[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]piperazin-2-yl]acetate with MolForge

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Related Compounds

2-methylpropyl 2-[1-[2-(4-ethoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54822241
2-methylpropyl 2-[3-oxo-1-[2-oxo-2-[3-(2-phenylethoxy)anilino]ethyl]piperazin-2-yl]acetate
CID 54822314
methyl 4-[[2-[2-[2-(2-methylpropoxy)-2-oxoethyl]-3-oxopiperazin-1-yl]acetyl]amino]benzoate
CID 54822665
butyl 2-[1-[2-(4-butoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54822905
butyl 2-[1-[2-[4-(2-methoxyethoxy)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54823089
2-methylpropyl 2-[1-[2-(3-acetamidoanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54822571
2-methylpropyl 2-[1-[2-[4-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54824984
propyl 2-[1-[2-[3-(2-methylpropoxy)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54819855
2-methylpropyl 2-[1-[2-[4-(3-methoxypropylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54824922
2-methylpropyl 2-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54822534
2-methylpropyl 2-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54822470
2-methylpropyl 2-[1-[2-[3-(cyclohexylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54822442

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[3-oxo-1-[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]piperazin-2-yl]acetate?
The IUPAC name of 2-methylpropyl 2-[3-oxo-1-[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]piperazin-2-yl]acetate (CID 54822312) is 2-methylpropyl 2-[3-oxo-1-[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]piperazin-2-yl]acetate.
What is the SMILES notation for 2-methylpropyl 2-[3-oxo-1-[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]piperazin-2-yl]acetate?
The canonical SMILES for 2-methylpropyl 2-[3-oxo-1-[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]piperazin-2-yl]acetate is CC(C)COC(=O)CC1C(=O)NCCN1CC(=O)Nc1ccc(OCCOc2ccccc2)cc1.
What is the InChIKey of 2-methylpropyl 2-[3-oxo-1-[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]piperazin-2-yl]acetate?
The InChIKey is FVCYZXYEKLSOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O6/c1-19(2)18-35-25(31)16-23-26(32)27-12-13-29(23)17-24(30)28-20-8-10-22(11-9-20)34-15-14-33-21-6-4-3-5-7-21/h3-11,19,23H,12-18H2,1-2H3,(H,27,32)(H,28,30).
What are the key properties of 2-methylpropyl 2-[3-oxo-1-[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]piperazin-2-yl]acetate?
2-methylpropyl 2-[3-oxo-1-[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]piperazin-2-yl]acetate has a molecular weight of 483.57 g/mol, XLogP of 2.47, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[3-oxo-1-[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]piperazin-2-yl]acetate is sourced from PubChem (CID 54822312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).