[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-chlorobenzoate

C19H19ClN2O3 — CID 978516

IUPAC[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-chlorobenzoate
SMILESO=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1cccc(Cl)c1
InChIInChI=1S/C19H19ClN2O3/c20-16-6-4-5-15(13-16)19(24)25-14-18(23)22-11-9-21(10-12-22)17-7-2-1-3-8-17/h1-8,13H,9-12,14H2
InChIKeyRFAUBOXQHCSCIJ-UHFFFAOYSA-N
MW358.83 g/mol
LogP2.85
Rot. Bonds4

About [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-chlorobenzoate

[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-chlorobenzoate (PubChem CID 978516) has the molecular formula C19H19ClN2O3 and a molecular weight of 358.83 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-chlorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-chlorobenzoate
PubChem CID978516
Molecular FormulaC19H19ClN2O3
Molecular Weight358.83 g/mol
Exact Mass358.11
IUPAC Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-chlorobenzoate
SMILESO=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1cccc(Cl)c1
InChIInChI=1S/C19H19ClN2O3/c20-16-6-4-5-15(13-16)19(24)25-14-18(23)22-11-9-21(10-12-22)17-7-2-1-3-8-17/h1-8,13H,9-12,14H2
InChIKeyRFAUBOXQHCSCIJ-UHFFFAOYSA-N
XLogP2.85
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[Methyl(phenyl)amino]-2-oxoethyl 2-methylbenzoate
CID 2336314
[2-(N-methylanilino)-2-oxoethyl] 3-fluorobenzoate
CID 2380174
[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-chloro-6-fluorobenzoate
CID 2500874
2-(Benzyloxy)-1-(4-(2-chlorophenyl)piperazin-1-yl)ethanone
CID 24762952
2-(Benzyloxy)-1-(4-(2-chloro-4-fluorophenyl)piperazin-1-yl)ethanone
CID 24763201
TM5275free
CID 25174437
2-(Benzyloxy)-1-(4-(4-chlorophenyl)piperazin-1-yl)ethanone
CID 52942601
tm5275 sodium salt
CID 53240409
4-Methyl-benzoic acid (2-morpholin-4-yl-phenylcarbamoyl)-methyl ester
CID 978518
2-[(2-Chlorophenyl)amino]-2-oxoethyl 3-(dimethylamino)benzoate
CID 2350074
[2-(4-Benzylpiperazin-1-yl)-2-oxoethyl] 4-chlorobenzoate
CID 2360821
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-(dimethylamino)benzoate
CID 2370487

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-chlorobenzoate?
The IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-chlorobenzoate (CID 978516) is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-chlorobenzoate.
What is the SMILES notation for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-chlorobenzoate?
The canonical SMILES for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-chlorobenzoate is O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1cccc(Cl)c1.
What is the InChIKey of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-chlorobenzoate?
The InChIKey is RFAUBOXQHCSCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O3/c20-16-6-4-5-15(13-16)19(24)25-14-18(23)22-11-9-21(10-12-22)17-7-2-1-3-8-17/h1-8,13H,9-12,14H2.
What are the key properties of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-chlorobenzoate?
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-chlorobenzoate has a molecular weight of 358.83 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-chlorobenzoate is sourced from PubChem (CID 978516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).