butyl 2-[3-oxo-1-[2-(3-prop-2-enoxyanilino)acetyl]piperazin-2-yl]acetate

C21H29N3O5 — CID 54826407

IUPACbutyl 2-[3-oxo-1-[2-(3-prop-2-enoxyanilino)acetyl]piperazin-2-yl]acetate
SMILESC=CCOc1cccc(NCC(=O)N2CCNC(=O)C2CC(=O)OCCCC)c1
InChIInChI=1S/C21H29N3O5/c1-3-5-12-29-20(26)14-18-21(27)22-9-10-24(18)19(25)15-23-16-7-6-8-17(13-16)28-11-4-2/h4,6-8,13,18,23H,2-3,5,9-12,14-15H2,1H3,(H,22,27)
InChIKeySLWZHNDGZGFYOQ-UHFFFAOYSA-N
MW403.48 g/mol
LogP1.72
Rot. Bonds11

About butyl 2-[3-oxo-1-[2-(3-prop-2-enoxyanilino)acetyl]piperazin-2-yl]acetate

butyl 2-[3-oxo-1-[2-(3-prop-2-enoxyanilino)acetyl]piperazin-2-yl]acetate (PubChem CID 54826407) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is butyl 2-[3-oxo-1-[2-(3-prop-2-enoxyanilino)acetyl]piperazin-2-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[3-oxo-1-[2-(3-prop-2-enoxyanilino)acetyl]piperazin-2-yl]acetate
PubChem CID54826407
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Namebutyl 2-[3-oxo-1-[2-(3-prop-2-enoxyanilino)acetyl]piperazin-2-yl]acetate
SMILESC=CCOc1cccc(NCC(=O)N2CCNC(=O)C2CC(=O)OCCCC)c1
InChIInChI=1S/C21H29N3O5/c1-3-5-12-29-20(26)14-18-21(27)22-9-10-24(18)19(25)15-23-16-7-6-8-17(13-16)28-11-4-2/h4,6-8,13,18,23H,2-3,5,9-12,14-15H2,1H3,(H,22,27)
InChIKeySLWZHNDGZGFYOQ-UHFFFAOYSA-N
XLogP1.72
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[1-[2-[3-(hexanoylamino)anilino]acetyl]-3-oxopiperazin-2-yl]acetate
CID 54840999
butyl 2-[1-[2-[3-(ethylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate
CID 54837924
butyl 2-[1-[2-(2-butoxyanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54827843
butyl 2-[3-oxo-1-[2-[2-(2-phenoxyethoxy)anilino]acetyl]piperazin-2-yl]acetate
CID 54827027
butyl 2-[1-[2-(4-chloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54810422
butyl 2-[1-[2-(3,5-dichloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54813251
butyl 2-[1-[2-[4-(3-methylbutoxy)anilino]acetyl]-3-oxopiperazin-2-yl]acetate
CID 54822008
butyl 2-[1-[2-[3-(benzylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate
CID 54842995
butyl 2-[1-[2-(3-chloro-4-fluoroanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54818932
butyl 2-[1-[2-(2,3-dimethylanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54815938
butyl 2-[1-[2-(naphthalen-1-ylamino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54809104
butyl 2-[3-oxo-1-[2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]acetyl]piperazin-2-yl]acetate
CID 54837067

Frequently Asked Questions

What is the IUPAC name of butyl 2-[3-oxo-1-[2-(3-prop-2-enoxyanilino)acetyl]piperazin-2-yl]acetate?
The IUPAC name of butyl 2-[3-oxo-1-[2-(3-prop-2-enoxyanilino)acetyl]piperazin-2-yl]acetate (CID 54826407) is butyl 2-[3-oxo-1-[2-(3-prop-2-enoxyanilino)acetyl]piperazin-2-yl]acetate.
What is the SMILES notation for butyl 2-[3-oxo-1-[2-(3-prop-2-enoxyanilino)acetyl]piperazin-2-yl]acetate?
The canonical SMILES for butyl 2-[3-oxo-1-[2-(3-prop-2-enoxyanilino)acetyl]piperazin-2-yl]acetate is C=CCOc1cccc(NCC(=O)N2CCNC(=O)C2CC(=O)OCCCC)c1.
What is the InChIKey of butyl 2-[3-oxo-1-[2-(3-prop-2-enoxyanilino)acetyl]piperazin-2-yl]acetate?
The InChIKey is SLWZHNDGZGFYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-3-5-12-29-20(26)14-18-21(27)22-9-10-24(18)19(25)15-23-16-7-6-8-17(13-16)28-11-4-2/h4,6-8,13,18,23H,2-3,5,9-12,14-15H2,1H3,(H,22,27).
What are the key properties of butyl 2-[3-oxo-1-[2-(3-prop-2-enoxyanilino)acetyl]piperazin-2-yl]acetate?
butyl 2-[3-oxo-1-[2-(3-prop-2-enoxyanilino)acetyl]piperazin-2-yl]acetate has a molecular weight of 403.48 g/mol, XLogP of 1.72, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[3-oxo-1-[2-(3-prop-2-enoxyanilino)acetyl]piperazin-2-yl]acetate is sourced from PubChem (CID 54826407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).