[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2,6-dichlorobenzoate

C21H23Cl2N3O3 — CID 16624736

IUPAC[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2,6-dichlorobenzoate
SMILESCCN1CCN(c2ccc(NC(=O)COC(=O)c3c(Cl)cccc3Cl)cc2)CC1
InChIInChI=1S/C21H23Cl2N3O3/c1-2-25-10-12-26(13-11-25)16-8-6-15(7-9-16)24-19(27)14-29-21(28)20-17(22)4-3-5-18(20)23/h3-9H,2,10-14H2,1H3,(H,24,27)
InChIKeyFPVCRJQLDCJWPR-UHFFFAOYSA-N
MW436.34 g/mol
LogP3.93
Rot. Bonds6

About [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2,6-dichlorobenzoate

[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2,6-dichlorobenzoate (PubChem CID 16624736) has the molecular formula C21H23Cl2N3O3 and a molecular weight of 436.34 g/mol. Its IUPAC name is [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2,6-dichlorobenzoate.

Molecular Properties

Compound Name[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2,6-dichlorobenzoate
PubChem CID16624736
Molecular FormulaC21H23Cl2N3O3
Molecular Weight436.34 g/mol
Exact Mass435.11
IUPAC Name[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2,6-dichlorobenzoate
SMILESCCN1CCN(c2ccc(NC(=O)COC(=O)c3c(Cl)cccc3Cl)cc2)CC1
InChIInChI=1S/C21H23Cl2N3O3/c1-2-25-10-12-26(13-11-25)16-8-6-15(7-9-16)24-19(27)14-29-21(28)20-17(22)4-3-5-18(20)23/h3-9H,2,10-14H2,1H3,(H,24,27)
InChIKeyFPVCRJQLDCJWPR-UHFFFAOYSA-N
XLogP3.93
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-chlorobenzoate
CID 16624569
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2-fluorobenzoate
CID 16624616
[2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 9007300
[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 2-chlorobenzoate
CID 46508962
[2-(4-methylanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2489040
[2-(4-chloroanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 7723836
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 26288375
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 16625383
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 2,6-difluorobenzoate
CID 9203360
2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
CID 21216589
2-(4-chloro-3-methylphenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
CID 3793985
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] cyclohex-3-ene-1-carboxylate
CID 16624535

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2,6-dichlorobenzoate?
The IUPAC name of [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2,6-dichlorobenzoate (CID 16624736) is [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2,6-dichlorobenzoate.
What is the SMILES notation for [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2,6-dichlorobenzoate?
The canonical SMILES for [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2,6-dichlorobenzoate is CCN1CCN(c2ccc(NC(=O)COC(=O)c3c(Cl)cccc3Cl)cc2)CC1.
What is the InChIKey of [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2,6-dichlorobenzoate?
The InChIKey is FPVCRJQLDCJWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O3/c1-2-25-10-12-26(13-11-25)16-8-6-15(7-9-16)24-19(27)14-29-21(28)20-17(22)4-3-5-18(20)23/h3-9H,2,10-14H2,1H3,(H,24,27).
What are the key properties of [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2,6-dichlorobenzoate?
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2,6-dichlorobenzoate has a molecular weight of 436.34 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2,6-dichlorobenzoate is sourced from PubChem (CID 16624736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).