butyl 2-[3-oxo-1-[2-[2-(2-phenoxyethoxy)anilino]acetyl]piperazin-2-yl]acetate

C26H33N3O6 — CID 54827027

IUPACbutyl 2-[3-oxo-1-[2-[2-(2-phenoxyethoxy)anilino]acetyl]piperazin-2-yl]acetate
SMILESCCCCOC(=O)CC1C(=O)NCCN1C(=O)CNc1ccccc1OCCOc1ccccc1
InChIInChI=1S/C26H33N3O6/c1-2-3-15-35-25(31)18-22-26(32)27-13-14-29(22)24(30)19-28-21-11-7-8-12-23(21)34-17-16-33-20-9-5-4-6-10-20/h4-12,22,28H,2-3,13-19H2,1H3,(H,27,32)
InChIKeyCJTBIIVXCMKYOG-UHFFFAOYSA-N
MW483.57 g/mol
LogP2.62
Rot. Bonds13

About butyl 2-[3-oxo-1-[2-[2-(2-phenoxyethoxy)anilino]acetyl]piperazin-2-yl]acetate

butyl 2-[3-oxo-1-[2-[2-(2-phenoxyethoxy)anilino]acetyl]piperazin-2-yl]acetate (PubChem CID 54827027) has the molecular formula C26H33N3O6 and a molecular weight of 483.57 g/mol. Its IUPAC name is butyl 2-[3-oxo-1-[2-[2-(2-phenoxyethoxy)anilino]acetyl]piperazin-2-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[3-oxo-1-[2-[2-(2-phenoxyethoxy)anilino]acetyl]piperazin-2-yl]acetate
PubChem CID54827027
Molecular FormulaC26H33N3O6
Molecular Weight483.57 g/mol
Exact Mass483.24
IUPAC Namebutyl 2-[3-oxo-1-[2-[2-(2-phenoxyethoxy)anilino]acetyl]piperazin-2-yl]acetate
SMILESCCCCOC(=O)CC1C(=O)NCCN1C(=O)CNc1ccccc1OCCOc1ccccc1
InChIInChI=1S/C26H33N3O6/c1-2-3-15-35-25(31)18-22-26(32)27-13-14-29(22)24(30)19-28-21-11-7-8-12-23(21)34-17-16-33-20-9-5-4-6-10-20/h4-12,22,28H,2-3,13-19H2,1H3,(H,27,32)
InChIKeyCJTBIIVXCMKYOG-UHFFFAOYSA-N
XLogP2.62
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[1-[2-(2-butoxyanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54827843
butyl 2-[3-oxo-1-[2-(2-propan-2-yloxyanilino)acetyl]piperazin-2-yl]acetate
CID 54828740
butyl 2-[1-[2-(naphthalen-1-ylamino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54809104
butyl 2-[1-[2-(2,3-dimethylanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54815938
butyl 2-[1-[2-(benzylamino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54813759
butyl 2-[3-oxo-1-[2-(3-prop-2-enoxyanilino)acetyl]piperazin-2-yl]acetate
CID 54826407
butyl 2-[1-[2-[4-(3-methylbutoxy)anilino]acetyl]-3-oxopiperazin-2-yl]acetate
CID 54822008
2-phenoxyethyl 2-[3-oxo-1-(2-pentoxybenzoyl)piperazin-2-yl]acetate
CID 4946675
propyl 2-[1-[2-(naphthalen-1-ylamino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54809310
butyl 2-[1-[2-(4-chloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54810422
2-phenoxyethyl 2-[1-(3-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4956556
butyl 2-[1-[2-(2-butoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54822936

Frequently Asked Questions

What is the IUPAC name of butyl 2-[3-oxo-1-[2-[2-(2-phenoxyethoxy)anilino]acetyl]piperazin-2-yl]acetate?
The IUPAC name of butyl 2-[3-oxo-1-[2-[2-(2-phenoxyethoxy)anilino]acetyl]piperazin-2-yl]acetate (CID 54827027) is butyl 2-[3-oxo-1-[2-[2-(2-phenoxyethoxy)anilino]acetyl]piperazin-2-yl]acetate.
What is the SMILES notation for butyl 2-[3-oxo-1-[2-[2-(2-phenoxyethoxy)anilino]acetyl]piperazin-2-yl]acetate?
The canonical SMILES for butyl 2-[3-oxo-1-[2-[2-(2-phenoxyethoxy)anilino]acetyl]piperazin-2-yl]acetate is CCCCOC(=O)CC1C(=O)NCCN1C(=O)CNc1ccccc1OCCOc1ccccc1.
What is the InChIKey of butyl 2-[3-oxo-1-[2-[2-(2-phenoxyethoxy)anilino]acetyl]piperazin-2-yl]acetate?
The InChIKey is CJTBIIVXCMKYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O6/c1-2-3-15-35-25(31)18-22-26(32)27-13-14-29(22)24(30)19-28-21-11-7-8-12-23(21)34-17-16-33-20-9-5-4-6-10-20/h4-12,22,28H,2-3,13-19H2,1H3,(H,27,32).
What are the key properties of butyl 2-[3-oxo-1-[2-[2-(2-phenoxyethoxy)anilino]acetyl]piperazin-2-yl]acetate?
butyl 2-[3-oxo-1-[2-[2-(2-phenoxyethoxy)anilino]acetyl]piperazin-2-yl]acetate has a molecular weight of 483.57 g/mol, XLogP of 2.62, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[3-oxo-1-[2-[2-(2-phenoxyethoxy)anilino]acetyl]piperazin-2-yl]acetate is sourced from PubChem (CID 54827027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).