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

C22H33N3O5 — CID 54827843

IUPACbutyl 2-[1-[2-(2-butoxyanilino)acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCOC(=O)CC1C(=O)NCCN1C(=O)CNc1ccccc1OCCCC
InChIInChI=1S/C22H33N3O5/c1-3-5-13-29-19-10-8-7-9-17(19)24-16-20(26)25-12-11-23-22(28)18(25)15-21(27)30-14-6-4-2/h7-10,18,24H,3-6,11-16H2,1-2H3,(H,23,28)
InChIKeyDTKXIERZOKTMQU-UHFFFAOYSA-N
MW419.52 g/mol
LogP2.34
Rot. Bonds12

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

butyl 2-[1-[2-(2-butoxyanilino)acetyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 54827843) has the molecular formula C22H33N3O5 and a molecular weight of 419.52 g/mol. Its IUPAC name is butyl 2-[1-[2-(2-butoxyanilino)acetyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[1-[2-(2-butoxyanilino)acetyl]-3-oxopiperazin-2-yl]acetate
PubChem CID54827843
Molecular FormulaC22H33N3O5
Molecular Weight419.52 g/mol
Exact Mass419.24
IUPAC Namebutyl 2-[1-[2-(2-butoxyanilino)acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCOC(=O)CC1C(=O)NCCN1C(=O)CNc1ccccc1OCCCC
InChIInChI=1S/C22H33N3O5/c1-3-5-13-29-19-10-8-7-9-17(19)24-16-20(26)25-12-11-23-22(28)18(25)15-21(27)30-14-6-4-2/h7-10,18,24H,3-6,11-16H2,1-2H3,(H,23,28)
InChIKeyDTKXIERZOKTMQU-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

butyl 2-[3-oxo-1-[2-[2-(2-phenoxyethoxy)anilino]acetyl]piperazin-2-yl]acetate
CID 54827027
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
propyl 2-[1-[2-(naphthalen-1-ylamino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54809310
butyl 2-[1-[2-(benzylamino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54813759
butyl 2-[1-[2-(4-chloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54810422
butyl 2-[1-[2-(2-butoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54822936
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
butyl 2-[1-[2-(3,5-dichloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54813251
butyl 2-[(2R)-1-(2-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 9298216

Frequently Asked Questions

What is the IUPAC name of butyl 2-[1-[2-(2-butoxyanilino)acetyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of butyl 2-[1-[2-(2-butoxyanilino)acetyl]-3-oxopiperazin-2-yl]acetate (CID 54827843) is butyl 2-[1-[2-(2-butoxyanilino)acetyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for butyl 2-[1-[2-(2-butoxyanilino)acetyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for butyl 2-[1-[2-(2-butoxyanilino)acetyl]-3-oxopiperazin-2-yl]acetate is CCCCOC(=O)CC1C(=O)NCCN1C(=O)CNc1ccccc1OCCCC.
What is the InChIKey of butyl 2-[1-[2-(2-butoxyanilino)acetyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is DTKXIERZOKTMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O5/c1-3-5-13-29-19-10-8-7-9-17(19)24-16-20(26)25-12-11-23-22(28)18(25)15-21(27)30-14-6-4-2/h7-10,18,24H,3-6,11-16H2,1-2H3,(H,23,28).
What are the key properties of butyl 2-[1-[2-(2-butoxyanilino)acetyl]-3-oxopiperazin-2-yl]acetate?
butyl 2-[1-[2-(2-butoxyanilino)acetyl]-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)acetyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 54827843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).