2-methylpropyl 2-[3-oxo-1-[2-(2-propan-2-ylanilino)acetyl]piperazin-2-yl]acetate

C21H31N3O4 — CID 54823589

IUPAC2-methylpropyl 2-[3-oxo-1-[2-(2-propan-2-ylanilino)acetyl]piperazin-2-yl]acetate
SMILESCC(C)COC(=O)CC1C(=O)NCCN1C(=O)CNc1ccccc1C(C)C
InChIInChI=1S/C21H31N3O4/c1-14(2)13-28-20(26)11-18-21(27)22-9-10-24(18)19(25)12-23-17-8-6-5-7-16(17)15(3)4/h5-8,14-15,18,23H,9-13H2,1-4H3,(H,22,27)
InChIKeyPZHJWHIRRRPXLE-UHFFFAOYSA-N
MW389.50 g/mol
LogP2.14
Rot. Bonds8

About 2-methylpropyl 2-[3-oxo-1-[2-(2-propan-2-ylanilino)acetyl]piperazin-2-yl]acetate

2-methylpropyl 2-[3-oxo-1-[2-(2-propan-2-ylanilino)acetyl]piperazin-2-yl]acetate (PubChem CID 54823589) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is 2-methylpropyl 2-[3-oxo-1-[2-(2-propan-2-ylanilino)acetyl]piperazin-2-yl]acetate.

Molecular Properties

Compound Name2-methylpropyl 2-[3-oxo-1-[2-(2-propan-2-ylanilino)acetyl]piperazin-2-yl]acetate
PubChem CID54823589
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Name2-methylpropyl 2-[3-oxo-1-[2-(2-propan-2-ylanilino)acetyl]piperazin-2-yl]acetate
SMILESCC(C)COC(=O)CC1C(=O)NCCN1C(=O)CNc1ccccc1C(C)C
InChIInChI=1S/C21H31N3O4/c1-14(2)13-28-20(26)11-18-21(27)22-9-10-24(18)19(25)12-23-17-8-6-5-7-16(17)15(3)4/h5-8,14-15,18,23H,9-13H2,1-4H3,(H,22,27)
InChIKeyPZHJWHIRRRPXLE-UHFFFAOYSA-N
XLogP2.14
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methylpropyl 2-[1-[2-(2-chloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54810298
2-methylpropyl 2-[1-[2-(3-chloro-2-methylanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54812937
2-methylpropyl 2-[1-[2-(2,4-dichloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54810912
2-methylpropyl 2-[1-[2-(tert-butylamino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54813767
2-methylpropyl 2-[3-oxo-1-[2-[3-(trifluoromethyl)anilino]acetyl]piperazin-2-yl]acetate
CID 54833534
butyl 2-[3-oxo-1-[2-(2-propan-2-yloxyanilino)acetyl]piperazin-2-yl]acetate
CID 54828740
butyl 2-[1-[2-(2-butoxyanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54827843
propyl 2-[1-[2-(naphthalen-1-ylamino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54809310
butyl 2-[1-[2-(naphthalen-1-ylamino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54809104
2-methylpropyl 2-[1-[2-[benzyl(methyl)amino]acetyl]-3-oxopiperazin-2-yl]acetate
CID 54808811
butyl 2-[1-[2-(2,3-dimethylanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54815938
butyl 2-[3-oxo-1-[2-[2-(2-phenoxyethoxy)anilino]acetyl]piperazin-2-yl]acetate
CID 54827027

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[3-oxo-1-[2-(2-propan-2-ylanilino)acetyl]piperazin-2-yl]acetate?
The IUPAC name of 2-methylpropyl 2-[3-oxo-1-[2-(2-propan-2-ylanilino)acetyl]piperazin-2-yl]acetate (CID 54823589) is 2-methylpropyl 2-[3-oxo-1-[2-(2-propan-2-ylanilino)acetyl]piperazin-2-yl]acetate.
What is the SMILES notation for 2-methylpropyl 2-[3-oxo-1-[2-(2-propan-2-ylanilino)acetyl]piperazin-2-yl]acetate?
The canonical SMILES for 2-methylpropyl 2-[3-oxo-1-[2-(2-propan-2-ylanilino)acetyl]piperazin-2-yl]acetate is CC(C)COC(=O)CC1C(=O)NCCN1C(=O)CNc1ccccc1C(C)C.
What is the InChIKey of 2-methylpropyl 2-[3-oxo-1-[2-(2-propan-2-ylanilino)acetyl]piperazin-2-yl]acetate?
The InChIKey is PZHJWHIRRRPXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-14(2)13-28-20(26)11-18-21(27)22-9-10-24(18)19(25)12-23-17-8-6-5-7-16(17)15(3)4/h5-8,14-15,18,23H,9-13H2,1-4H3,(H,22,27).
What are the key properties of 2-methylpropyl 2-[3-oxo-1-[2-(2-propan-2-ylanilino)acetyl]piperazin-2-yl]acetate?
2-methylpropyl 2-[3-oxo-1-[2-(2-propan-2-ylanilino)acetyl]piperazin-2-yl]acetate has a molecular weight of 389.50 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[3-oxo-1-[2-(2-propan-2-ylanilino)acetyl]piperazin-2-yl]acetate is sourced from PubChem (CID 54823589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).