pentyl 2-[1-(2,4-dichlorobenzoyl)-3-oxopiperazin-2-yl]acetate

C18H22Cl2N2O4 — CID 17073637

IUPACpentyl 2-[1-(2,4-dichlorobenzoyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCCOC(=O)CC1C(=O)NCCN1C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H22Cl2N2O4/c1-2-3-4-9-26-16(23)11-15-17(24)21-7-8-22(15)18(25)13-6-5-12(19)10-14(13)20/h5-6,10,15H,2-4,7-9,11H2,1H3,(H,21,24)
InChIKeyQAWPJWUACKTWBH-UHFFFAOYSA-N
MW401.29 g/mol
LogP3.06
Rot. Bonds7

About pentyl 2-[1-(2,4-dichlorobenzoyl)-3-oxopiperazin-2-yl]acetate

pentyl 2-[1-(2,4-dichlorobenzoyl)-3-oxopiperazin-2-yl]acetate (PubChem CID 17073637) has the molecular formula C18H22Cl2N2O4 and a molecular weight of 401.29 g/mol. Its IUPAC name is pentyl 2-[1-(2,4-dichlorobenzoyl)-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namepentyl 2-[1-(2,4-dichlorobenzoyl)-3-oxopiperazin-2-yl]acetate
PubChem CID17073637
Molecular FormulaC18H22Cl2N2O4
Molecular Weight401.29 g/mol
Exact Mass400.10
IUPAC Namepentyl 2-[1-(2,4-dichlorobenzoyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCCOC(=O)CC1C(=O)NCCN1C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H22Cl2N2O4/c1-2-3-4-9-26-16(23)11-15-17(24)21-7-8-22(15)18(25)13-6-5-12(19)10-14(13)20/h5-6,10,15H,2-4,7-9,11H2,1H3,(H,21,24)
InChIKeyQAWPJWUACKTWBH-UHFFFAOYSA-N
XLogP3.06
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.29
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dodecyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17086477
butyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959208
pentyl 2-[1-(2-methylbenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17073625
dodecyl 2-[1-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17086495
butyl 2-[1-(2-fluorobenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4959194
decyl 2-[1-(5-bromo-2-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17093976
butyl 2-[(2R)-3-oxo-1-(4-pentoxybenzoyl)piperazin-2-yl]acetate
CID 9298231
pentyl 2-[1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17073678
decyl 2-[1-[(2-chlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094098
propyl 2-[(2R)-3-oxo-1-(2-pentoxybenzoyl)piperazin-2-yl]acetate
CID 9232310
butyl 2-[1-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959227
pentyl 2-[1-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17095433

Frequently Asked Questions

What is the IUPAC name of pentyl 2-[1-(2,4-dichlorobenzoyl)-3-oxopiperazin-2-yl]acetate?
The IUPAC name of pentyl 2-[1-(2,4-dichlorobenzoyl)-3-oxopiperazin-2-yl]acetate (CID 17073637) is pentyl 2-[1-(2,4-dichlorobenzoyl)-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for pentyl 2-[1-(2,4-dichlorobenzoyl)-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for pentyl 2-[1-(2,4-dichlorobenzoyl)-3-oxopiperazin-2-yl]acetate is CCCCCOC(=O)CC1C(=O)NCCN1C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of pentyl 2-[1-(2,4-dichlorobenzoyl)-3-oxopiperazin-2-yl]acetate?
The InChIKey is QAWPJWUACKTWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N2O4/c1-2-3-4-9-26-16(23)11-15-17(24)21-7-8-22(15)18(25)13-6-5-12(19)10-14(13)20/h5-6,10,15H,2-4,7-9,11H2,1H3,(H,21,24).
What are the key properties of pentyl 2-[1-(2,4-dichlorobenzoyl)-3-oxopiperazin-2-yl]acetate?
pentyl 2-[1-(2,4-dichlorobenzoyl)-3-oxopiperazin-2-yl]acetate has a molecular weight of 401.29 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[1-(2,4-dichlorobenzoyl)-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17073637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).