2-methylpropyl 2-[1-[2-(2,4-dichloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate

C18H23Cl2N3O4 — CID 54810912

IUPAC2-methylpropyl 2-[1-[2-(2,4-dichloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCC(C)COC(=O)CC1C(=O)NCCN1C(=O)CNc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H23Cl2N3O4/c1-11(2)10-27-17(25)8-15-18(26)21-5-6-23(15)16(24)9-22-14-4-3-12(19)7-13(14)20/h3-4,7,11,15,22H,5-6,8-10H2,1-2H3,(H,21,26)
InChIKeyFCXFTYASJFBBCU-UHFFFAOYSA-N
MW416.31 g/mol
LogP2.32
Rot. Bonds7

About 2-methylpropyl 2-[1-[2-(2,4-dichloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate

2-methylpropyl 2-[1-[2-(2,4-dichloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 54810912) has the molecular formula C18H23Cl2N3O4 and a molecular weight of 416.31 g/mol. Its IUPAC name is 2-methylpropyl 2-[1-[2-(2,4-dichloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name2-methylpropyl 2-[1-[2-(2,4-dichloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate
PubChem CID54810912
Molecular FormulaC18H23Cl2N3O4
Molecular Weight416.31 g/mol
Exact Mass415.11
IUPAC Name2-methylpropyl 2-[1-[2-(2,4-dichloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCC(C)COC(=O)CC1C(=O)NCCN1C(=O)CNc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H23Cl2N3O4/c1-11(2)10-27-17(25)8-15-18(26)21-5-6-23(15)16(24)9-22-14-4-3-12(19)7-13(14)20/h3-4,7,11,15,22H,5-6,8-10H2,1-2H3,(H,21,26)
InChIKeyFCXFTYASJFBBCU-UHFFFAOYSA-N
XLogP2.32
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.31
LogP ≤ 52.32
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-[3-oxo-1-[2-(2-propan-2-ylanilino)acetyl]piperazin-2-yl]acetate
CID 54823589
2-methylpropyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17045408
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
propyl 2-[1-[2-(3-chloro-4-fluoroanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54818689
butyl 2-[1-[2-(4-chloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54810422
butyl 2-[1-[2-(3-chloro-4-fluoroanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54818932
propyl 2-[1-[2-(3,4-dichloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54811873
butyl 2-[1-[2-(3,5-dichloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54813251
butyl 2-[3-oxo-1-[2-(2-propan-2-yloxyanilino)acetyl]piperazin-2-yl]acetate
CID 54828740

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[1-[2-(2,4-dichloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 2-methylpropyl 2-[1-[2-(2,4-dichloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate (CID 54810912) is 2-methylpropyl 2-[1-[2-(2,4-dichloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 2-methylpropyl 2-[1-[2-(2,4-dichloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 2-methylpropyl 2-[1-[2-(2,4-dichloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate is CC(C)COC(=O)CC1C(=O)NCCN1C(=O)CNc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-methylpropyl 2-[1-[2-(2,4-dichloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is FCXFTYASJFBBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl2N3O4/c1-11(2)10-27-17(25)8-15-18(26)21-5-6-23(15)16(24)9-22-14-4-3-12(19)7-13(14)20/h3-4,7,11,15,22H,5-6,8-10H2,1-2H3,(H,21,26).
What are the key properties of 2-methylpropyl 2-[1-[2-(2,4-dichloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate?
2-methylpropyl 2-[1-[2-(2,4-dichloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 416.31 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[1-[2-(2,4-dichloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 54810912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).