pentyl 2-[1-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate

C19H23BrCl2N2O5 — CID 17095433

IUPACpentyl 2-[1-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCCOC(=O)CC1C(=O)NCCN1C(=O)COc1c(Cl)cc(Cl)cc1Br
InChIInChI=1S/C19H23BrCl2N2O5/c1-2-3-4-7-28-17(26)10-15-19(27)23-5-6-24(15)16(25)11-29-18-13(20)8-12(21)9-14(18)22/h8-9,15H,2-7,10-11H2,1H3,(H,23,27)
InChIKeyWMCNWJQUYQFWOK-UHFFFAOYSA-N
MW510.21 g/mol
LogP3.59
Rot. Bonds9

About pentyl 2-[1-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate

pentyl 2-[1-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 17095433) has the molecular formula C19H23BrCl2N2O5 and a molecular weight of 510.21 g/mol. Its IUPAC name is pentyl 2-[1-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namepentyl 2-[1-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
PubChem CID17095433
Molecular FormulaC19H23BrCl2N2O5
Molecular Weight510.21 g/mol
Exact Mass508.02
IUPAC Namepentyl 2-[1-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCCOC(=O)CC1C(=O)NCCN1C(=O)COc1c(Cl)cc(Cl)cc1Br
InChIInChI=1S/C19H23BrCl2N2O5/c1-2-3-4-7-28-17(26)10-15-19(27)23-5-6-24(15)16(25)11-29-18-13(20)8-12(21)9-14(18)22/h8-9,15H,2-7,10-11H2,1H3,(H,23,27)
InChIKeyWMCNWJQUYQFWOK-UHFFFAOYSA-N
XLogP3.59
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.21
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dodecyl 2-[1-[2-(4-bromo-2-chlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17086371
decyl 2-[1-[2-(2-chlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17093891
decyl 2-[1-[2-(2-bromo-4-phenylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17093968
dodecyl 2-[1-[2-(3,5-dimethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17086289
pentyl 2-[(2S)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
CID 93083224
decyl 2-[1-[2-(1-bromonaphthalen-2-yl)oxyacetyl]-3-oxopiperazin-2-yl]acetate
CID 17093860
pentyl 2-[1-(2,4-dichlorobenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17073637
decyl 2-[1-[2-(4-bromo-2-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17093995
dodecyl 2-[1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
CID 46736621
pentyl 2-(1-heptanoyl-3-oxopiperazin-2-yl)acetate
CID 54789180
butyl 2-[1-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17188961
4-[2-(2-bromo-4-chlorophenoxy)acetyl]-3-ethylpiperazin-2-one
CID 63600667

Frequently Asked Questions

What is the IUPAC name of pentyl 2-[1-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of pentyl 2-[1-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate (CID 17095433) is pentyl 2-[1-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for pentyl 2-[1-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for pentyl 2-[1-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate is CCCCCOC(=O)CC1C(=O)NCCN1C(=O)COc1c(Cl)cc(Cl)cc1Br.
What is the InChIKey of pentyl 2-[1-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is WMCNWJQUYQFWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrCl2N2O5/c1-2-3-4-7-28-17(26)10-15-19(27)23-5-6-24(15)16(25)11-29-18-13(20)8-12(21)9-14(18)22/h8-9,15H,2-7,10-11H2,1H3,(H,23,27).
What are the key properties of pentyl 2-[1-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate?
pentyl 2-[1-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 510.21 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[1-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17095433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).