butyl 2-[1-[2-(3-chloroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate

C18H24ClN3O4 — CID 54822781

IUPACbutyl 2-[1-[2-(3-chloroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCOC(=O)CC1C(=O)NCCN1CC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C18H24ClN3O4/c1-2-3-9-26-17(24)11-15-18(25)20-7-8-22(15)12-16(23)21-14-6-4-5-13(19)10-14/h4-6,10,15H,2-3,7-9,11-12H2,1H3,(H,20,25)(H,21,23)
InChIKeyAAZIIWOVGKGETQ-UHFFFAOYSA-N
MW381.86 g/mol
LogP1.81
Rot. Bonds8

About butyl 2-[1-[2-(3-chloroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate

butyl 2-[1-[2-(3-chloroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 54822781) has the molecular formula C18H24ClN3O4 and a molecular weight of 381.86 g/mol. Its IUPAC name is butyl 2-[1-[2-(3-chloroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[1-[2-(3-chloroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
PubChem CID54822781
Molecular FormulaC18H24ClN3O4
Molecular Weight381.86 g/mol
Exact Mass381.15
IUPAC Namebutyl 2-[1-[2-(3-chloroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCOC(=O)CC1C(=O)NCCN1CC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C18H24ClN3O4/c1-2-3-9-26-17(24)11-15-18(25)20-7-8-22(15)12-16(23)21-14-6-4-5-13(19)10-14/h4-6,10,15H,2-3,7-9,11-12H2,1H3,(H,20,25)(H,21,23)
InChIKeyAAZIIWOVGKGETQ-UHFFFAOYSA-N
XLogP1.81
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 2-[1-[2-(3-chloroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate with MolForge

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Related Compounds

butyl 2-[1-[2-[3-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54823094
butyl 2-[1-[2-(4-butoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54822905
butyl 2-[1-[2-[3-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54822729
propyl 2-[1-[2-(3-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54819589
butyl 2-[1-[2-[3-[benzyl(methyl)carbamoyl]anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54823128
butyl 2-[1-[2-[4-(2-methoxyethoxy)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54823089
butyl 2-[1-[2-(2-butoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54822936
propyl 2-[1-[2-(2,4-dichloroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54819553
propyl 2-[1-[2-[3-(3-methoxypropylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54819699
propyl 2-[1-[2-[3-(2-methylpropoxy)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54819855
propyl 2-[1-[2-(3,5-dimethylanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54819883
propyl 2-[1-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54819756

Frequently Asked Questions

What is the IUPAC name of butyl 2-[1-[2-(3-chloroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of butyl 2-[1-[2-(3-chloroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate (CID 54822781) is butyl 2-[1-[2-(3-chloroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for butyl 2-[1-[2-(3-chloroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for butyl 2-[1-[2-(3-chloroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate is CCCCOC(=O)CC1C(=O)NCCN1CC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of butyl 2-[1-[2-(3-chloroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is AAZIIWOVGKGETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O4/c1-2-3-9-26-17(24)11-15-18(25)20-7-8-22(15)12-16(23)21-14-6-4-5-13(19)10-14/h4-6,10,15H,2-3,7-9,11-12H2,1H3,(H,20,25)(H,21,23).
What are the key properties of butyl 2-[1-[2-(3-chloroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
butyl 2-[1-[2-(3-chloroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 381.86 g/mol, XLogP of 1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[1-[2-(3-chloroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 54822781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).