butyl 2-[1-[2-(2-butoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate

C22H33N3O5 — CID 54822936

IUPACbutyl 2-[1-[2-(2-butoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCOC(=O)CC1C(=O)NCCN1CC(=O)Nc1ccccc1OCCCC
InChIInChI=1S/C22H33N3O5/c1-3-5-13-29-19-10-8-7-9-17(19)24-20(26)16-25-12-11-23-22(28)18(25)15-21(27)30-14-6-4-2/h7-10,18H,3-6,11-16H2,1-2H3,(H,23,28)(H,24,26)
InChIKeyYPJNCQLGSRBAMB-UHFFFAOYSA-N
MW419.52 g/mol
LogP2.34
Rot. Bonds12

About butyl 2-[1-[2-(2-butoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate

butyl 2-[1-[2-(2-butoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 54822936) has the molecular formula C22H33N3O5 and a molecular weight of 419.52 g/mol. Its IUPAC name is butyl 2-[1-[2-(2-butoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[1-[2-(2-butoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
PubChem CID54822936
Molecular FormulaC22H33N3O5
Molecular Weight419.52 g/mol
Exact Mass419.24
IUPAC Namebutyl 2-[1-[2-(2-butoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCOC(=O)CC1C(=O)NCCN1CC(=O)Nc1ccccc1OCCCC
InChIInChI=1S/C22H33N3O5/c1-3-5-13-29-19-10-8-7-9-17(19)24-20(26)16-25-12-11-23-22(28)18(25)15-21(27)30-14-6-4-2/h7-10,18H,3-6,11-16H2,1-2H3,(H,23,28)(H,24,26)
InChIKeyYPJNCQLGSRBAMB-UHFFFAOYSA-N
XLogP2.34
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propyl 2-[1-[2-(2-butoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54819626
methyl 2-[(2S)-1-[2-(2-ethoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 8560991
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
butyl 2-[1-[2-(2-butoxyanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54827843
butyl 2-[1-[2-(3-chloroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54822781
butyl 2-[1-[2-[3-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54823094
propyl 2-[1-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54819756
butyl 2-[3-oxo-1-[2-[2-(2-phenoxyethoxy)anilino]acetyl]piperazin-2-yl]acetate
CID 54827027
butyl 2-[1-[2-[3-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54822729
propyl 2-[1-[2-(2,4-dichloroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54819553
butyl 2-[3-oxo-1-[2-oxo-2-[4-(oxolan-2-ylmethoxy)anilino]ethyl]piperazin-2-yl]acetate
CID 54823027

Frequently Asked Questions

What is the IUPAC name of butyl 2-[1-[2-(2-butoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of butyl 2-[1-[2-(2-butoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate (CID 54822936) is butyl 2-[1-[2-(2-butoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for butyl 2-[1-[2-(2-butoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for butyl 2-[1-[2-(2-butoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate is CCCCOC(=O)CC1C(=O)NCCN1CC(=O)Nc1ccccc1OCCCC.
What is the InChIKey of butyl 2-[1-[2-(2-butoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is YPJNCQLGSRBAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O5/c1-3-5-13-29-19-10-8-7-9-17(19)24-20(26)16-25-12-11-23-22(28)18(25)15-21(27)30-14-6-4-2/h7-10,18H,3-6,11-16H2,1-2H3,(H,23,28)(H,24,26).
What are the key properties of butyl 2-[1-[2-(2-butoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
butyl 2-[1-[2-(2-butoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 419.52 g/mol, XLogP of 2.34, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[1-[2-(2-butoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 54822936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).