2-methylpropyl 2-[1-[2-(3-chloro-2-methylanilino)acetyl]-3-oxopiperazin-2-yl]acetate

C19H26ClN3O4 — CID 54812937

IUPAC2-methylpropyl 2-[1-[2-(3-chloro-2-methylanilino)acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCc1c(Cl)cccc1NCC(=O)N1CCNC(=O)C1CC(=O)OCC(C)C
InChIInChI=1S/C19H26ClN3O4/c1-12(2)11-27-18(25)9-16-19(26)21-7-8-23(16)17(24)10-22-15-6-4-5-14(20)13(15)3/h4-6,12,16,22H,7-11H2,1-3H3,(H,21,26)
InChIKeyXOHKHLWCUUGQJC-UHFFFAOYSA-N
MW395.89 g/mol
LogP1.98
Rot. Bonds7

About 2-methylpropyl 2-[1-[2-(3-chloro-2-methylanilino)acetyl]-3-oxopiperazin-2-yl]acetate

2-methylpropyl 2-[1-[2-(3-chloro-2-methylanilino)acetyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 54812937) has the molecular formula C19H26ClN3O4 and a molecular weight of 395.89 g/mol. Its IUPAC name is 2-methylpropyl 2-[1-[2-(3-chloro-2-methylanilino)acetyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name2-methylpropyl 2-[1-[2-(3-chloro-2-methylanilino)acetyl]-3-oxopiperazin-2-yl]acetate
PubChem CID54812937
Molecular FormulaC19H26ClN3O4
Molecular Weight395.89 g/mol
Exact Mass395.16
IUPAC Name2-methylpropyl 2-[1-[2-(3-chloro-2-methylanilino)acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCc1c(Cl)cccc1NCC(=O)N1CCNC(=O)C1CC(=O)OCC(C)C
InChIInChI=1S/C19H26ClN3O4/c1-12(2)11-27-18(25)9-16-19(26)21-7-8-23(16)17(24)10-22-15-6-4-5-14(20)13(15)3/h4-6,12,16,22H,7-11H2,1-3H3,(H,21,26)
InChIKeyXOHKHLWCUUGQJC-UHFFFAOYSA-N
XLogP1.98
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-methylpropyl 2-[1-[2-(3-chloro-2-methylanilino)acetyl]-3-oxopiperazin-2-yl]acetate with MolForge

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Related Compounds

2-methylpropyl 2-[1-[2-(2-chloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54810298
2-methylpropyl 2-[3-oxo-1-[2-(2-propan-2-ylanilino)acetyl]piperazin-2-yl]acetate
CID 54823589
2-methylpropyl 2-[1-[2-(2,4-dichloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54810912
butyl 2-[1-[2-(2,3-dimethylanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54815938
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-(naphthalen-1-ylamino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54809310
butyl 2-[3-oxo-1-[2-(2-propan-2-yloxyanilino)acetyl]piperazin-2-yl]acetate
CID 54828740
3-methylbutyl 2-[1-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]-3-oxopiperazin-2-yl]acetate
CID 54790008
butyl 2-[1-[2-(naphthalen-1-ylamino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54809104
butyl 2-[1-[2-(2-butoxyanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54827843
2-methylpropyl 2-[1-[2-[benzyl(methyl)amino]acetyl]-3-oxopiperazin-2-yl]acetate
CID 54808811

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[1-[2-(3-chloro-2-methylanilino)acetyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 2-methylpropyl 2-[1-[2-(3-chloro-2-methylanilino)acetyl]-3-oxopiperazin-2-yl]acetate (CID 54812937) is 2-methylpropyl 2-[1-[2-(3-chloro-2-methylanilino)acetyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 2-methylpropyl 2-[1-[2-(3-chloro-2-methylanilino)acetyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 2-methylpropyl 2-[1-[2-(3-chloro-2-methylanilino)acetyl]-3-oxopiperazin-2-yl]acetate is Cc1c(Cl)cccc1NCC(=O)N1CCNC(=O)C1CC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-[1-[2-(3-chloro-2-methylanilino)acetyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is XOHKHLWCUUGQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O4/c1-12(2)11-27-18(25)9-16-19(26)21-7-8-23(16)17(24)10-22-15-6-4-5-14(20)13(15)3/h4-6,12,16,22H,7-11H2,1-3H3,(H,21,26).
What are the key properties of 2-methylpropyl 2-[1-[2-(3-chloro-2-methylanilino)acetyl]-3-oxopiperazin-2-yl]acetate?
2-methylpropyl 2-[1-[2-(3-chloro-2-methylanilino)acetyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 395.89 g/mol, XLogP of 1.98, 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-(3-chloro-2-methylanilino)acetyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 54812937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).