ethyl 4-[3-(4-chlorophenyl)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride

C16H22Cl2N2O3 — CID 6603510

IUPACethyl 4-[3-(4-chlorophenyl)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCN(CCC(=O)c2ccc(Cl)cc2)CC1.Cl
InChIInChI=1S/C16H21ClN2O3.ClH/c1-2-22-16(21)19-11-9-18(10-12-19)8-7-15(20)13-3-5-14(17)6-4-13;/h3-6H,2,7-12H2,1H3;1H
InChIKeyDJTIOBOAXGNRQB-UHFFFAOYSA-N
MW361.27 g/mol
LogP3.11
Rot. Bonds5

About ethyl 4-[3-(4-chlorophenyl)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride

ethyl 4-[3-(4-chlorophenyl)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride (PubChem CID 6603510) has the molecular formula C16H22Cl2N2O3 and a molecular weight of 361.27 g/mol. Its IUPAC name is ethyl 4-[3-(4-chlorophenyl)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[3-(4-chlorophenyl)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride
PubChem CID6603510
Molecular FormulaC16H22Cl2N2O3
Molecular Weight361.27 g/mol
Exact Mass360.10
IUPAC Nameethyl 4-[3-(4-chlorophenyl)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCN(CCC(=O)c2ccc(Cl)cc2)CC1.Cl
InChIInChI=1S/C16H21ClN2O3.ClH/c1-2-22-16(21)19-11-9-18(10-12-19)8-7-15(20)13-3-5-14(17)6-4-13;/h3-6H,2,7-12H2,1H3;1H
InChIKeyDJTIOBOAXGNRQB-UHFFFAOYSA-N
XLogP3.11
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.27
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Chloro-phenyl)-4-[4-(1-ethyl-propyl)-piperazin-1-yl]-butane-1,4-dione
CID 11450972
1-(4-Chlorophenyl)-4-[4-(2-methylbutan-2-yl)piperazin-1-yl]butane-1,4-dione;hydrochloride
CID 18456227
1-(4-Chlorophenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride
CID 18456228
1-[4-(4-Chlorobenzoyl)piperidin-1-yl]ethanone
CID 544682
1-Propanone, 1-(4-chlorophenyl)-3-(1-piperidinyl)-, hydrochloride
CID 199915
(1-But-3-enoylpiperidin-3-yl)(4-chlorophenyl)methanone
CID 23723418
1-(4-Chlorophenyl)-3-morpholin-4-ylpropan-1-one
CID 723918
Piperazine, 1-(4-(4-chlorophenyl)-1,4-dioxobutyl)-4-cyclopentyl-
CID 9798429
1-(4-Chlorophenyl)-4-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]butane-1,4-dione;hydrochloride
CID 18456226
1-(4-Chlorophenyl)-4-(4-heptan-4-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride
CID 18456229
1-(4-Chlorophenyl)-4-(4-cyclobutylpiperazin-1-yl)butane-1,4-dione;hydrochloride
CID 18456232
1-(4-Chlorophenyl)-4-(4-cycloheptylpiperazin-1-yl)butane-1,4-dione;hydrochloride
CID 18456233

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-chlorophenyl)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-[3-(4-chlorophenyl)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride (CID 6603510) is ethyl 4-[3-(4-chlorophenyl)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-[3-(4-chlorophenyl)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-[3-(4-chlorophenyl)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride is CCOC(=O)N1CCN(CCC(=O)c2ccc(Cl)cc2)CC1.Cl.
What is the InChIKey of ethyl 4-[3-(4-chlorophenyl)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride?
The InChIKey is DJTIOBOAXGNRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O3.ClH/c1-2-22-16(21)19-11-9-18(10-12-19)8-7-15(20)13-3-5-14(17)6-4-13;/h3-6H,2,7-12H2,1H3;1H.
What are the key properties of ethyl 4-[3-(4-chlorophenyl)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride?
ethyl 4-[3-(4-chlorophenyl)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride has a molecular weight of 361.27 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-chlorophenyl)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 6603510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).