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

C24H34N4O6 — CID 54837067

IUPACbutyl 2-[3-oxo-1-[2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]acetyl]piperazin-2-yl]acetate
SMILESCCCCOC(=O)CC1C(=O)NCCN1C(=O)CNc1cccc(C(=O)NCC2CCCO2)c1
InChIInChI=1S/C24H34N4O6/c1-2-3-11-34-22(30)14-20-24(32)25-9-10-28(20)21(29)16-26-18-7-4-6-17(13-18)23(31)27-15-19-8-5-12-33-19/h4,6-7,13,19-20,26H,2-3,5,8-12,14-16H2,1H3,(H,25,32)(H,27,31)
InChIKeyBWMMAEVNFRLWTH-UHFFFAOYSA-N
MW474.56 g/mol
LogP1.07
Rot. Bonds11

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

butyl 2-[3-oxo-1-[2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]acetyl]piperazin-2-yl]acetate (PubChem CID 54837067) has the molecular formula C24H34N4O6 and a molecular weight of 474.56 g/mol. Its IUPAC name is butyl 2-[3-oxo-1-[2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]acetyl]piperazin-2-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[3-oxo-1-[2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]acetyl]piperazin-2-yl]acetate
PubChem CID54837067
Molecular FormulaC24H34N4O6
Molecular Weight474.56 g/mol
Exact Mass474.25
IUPAC Namebutyl 2-[3-oxo-1-[2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]acetyl]piperazin-2-yl]acetate
SMILESCCCCOC(=O)CC1C(=O)NCCN1C(=O)CNc1cccc(C(=O)NCC2CCCO2)c1
InChIInChI=1S/C24H34N4O6/c1-2-3-11-34-22(30)14-20-24(32)25-9-10-28(20)21(29)16-26-18-7-4-6-17(13-18)23(31)27-15-19-8-5-12-33-19/h4,6-7,13,19-20,26H,2-3,5,8-12,14-16H2,1H3,(H,25,32)(H,27,31)
InChIKeyBWMMAEVNFRLWTH-UHFFFAOYSA-N
XLogP1.07
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 51.07
H-Bond Donors ≤ 53
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-[3-(ethylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate
CID 54837924
butyl 2-[1-[2-[3-(benzylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate
CID 54842995
propyl 2-[1-[2-[3-(2-methoxyethylcarbamoyl)anilino]acetyl]-3-oxopiperazin-2-yl]acetate
CID 54836037
propyl 2-[3-oxo-1-[2-oxo-2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]ethyl]piperazin-2-yl]acetate
CID 54819765
butyl 2-[1-[2-[3-(hexanoylamino)anilino]acetyl]-3-oxopiperazin-2-yl]acetate
CID 54840999
butyl 2-[3-oxo-1-[2-(3-prop-2-enoxyanilino)acetyl]piperazin-2-yl]acetate
CID 54826407
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-(2,3-dimethylanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54815938
butyl 2-[1-[2-(3-chloro-4-fluoroanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54818932
propyl 2-[1-[2-[3-(furan-2-carbonylamino)anilino]acetyl]-3-oxopiperazin-2-yl]acetate
CID 54843567
butyl 2-[1-[2-(2-butoxyanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54827843

Frequently Asked Questions

What is the IUPAC name of butyl 2-[3-oxo-1-[2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]acetyl]piperazin-2-yl]acetate?
The IUPAC name of butyl 2-[3-oxo-1-[2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]acetyl]piperazin-2-yl]acetate (CID 54837067) is butyl 2-[3-oxo-1-[2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]acetyl]piperazin-2-yl]acetate.
What is the SMILES notation for butyl 2-[3-oxo-1-[2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]acetyl]piperazin-2-yl]acetate?
The canonical SMILES for butyl 2-[3-oxo-1-[2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]acetyl]piperazin-2-yl]acetate is CCCCOC(=O)CC1C(=O)NCCN1C(=O)CNc1cccc(C(=O)NCC2CCCO2)c1.
What is the InChIKey of butyl 2-[3-oxo-1-[2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]acetyl]piperazin-2-yl]acetate?
The InChIKey is BWMMAEVNFRLWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O6/c1-2-3-11-34-22(30)14-20-24(32)25-9-10-28(20)21(29)16-26-18-7-4-6-17(13-18)23(31)27-15-19-8-5-12-33-19/h4,6-7,13,19-20,26H,2-3,5,8-12,14-16H2,1H3,(H,25,32)(H,27,31).
What are the key properties of butyl 2-[3-oxo-1-[2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]acetyl]piperazin-2-yl]acetate?
butyl 2-[3-oxo-1-[2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]acetyl]piperazin-2-yl]acetate has a molecular weight of 474.56 g/mol, XLogP of 1.07, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[3-oxo-1-[2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]acetyl]piperazin-2-yl]acetate is sourced from PubChem (CID 54837067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).