2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl 2-(4-phenylphenyl)butanoate

C28H31ClN2O2 — CID 3027834

IUPAC2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl 2-(4-phenylphenyl)butanoate
SMILESCCC(C(=O)OCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H31ClN2O2/c1-2-27(24-10-8-23(9-11-24)22-6-4-3-5-7-22)28(32)33-21-20-30-16-18-31(19-17-30)26-14-12-25(29)13-15-26/h3-15,27H,2,16-21H2,1H3
InChIKeyTYIDNBJWRQKUEH-UHFFFAOYSA-N
MW463.02 g/mol
LogP5.87
Rot. Bonds8

About 2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl 2-(4-phenylphenyl)butanoate

2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl 2-(4-phenylphenyl)butanoate (PubChem CID 3027834) has the molecular formula C28H31ClN2O2 and a molecular weight of 463.02 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl 2-(4-phenylphenyl)butanoate.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl 2-(4-phenylphenyl)butanoate
PubChem CID3027834
Molecular FormulaC28H31ClN2O2
Molecular Weight463.02 g/mol
Exact Mass462.21
IUPAC Name2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl 2-(4-phenylphenyl)butanoate
SMILESCCC(C(=O)OCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H31ClN2O2/c1-2-27(24-10-8-23(9-11-24)22-6-4-3-5-7-22)28(32)33-21-20-30-16-18-31(19-17-30)26-14-12-25(29)13-15-26/h3-15,27H,2,16-21H2,1H3
InChIKeyTYIDNBJWRQKUEH-UHFFFAOYSA-N
XLogP5.87
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.02
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Phenylpiperazin-1-yl)ethyl 1-(4-chlorophenyl)cyclopentane-1-carboxylate;hydrochloride
CID 45264271
2-(4-Phenylpiperazin-1-yl)ethyl 1-phenylcyclopentane-1-carboxylate;hydrochloride
CID 45264309
[2-Oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 4786922
Lobuprofen hydrochloride
CID 175780
Lobuprofen
CID 175781
Frabuprofen hydrochloride
CID 204090
Benzeneacetic acid, alpha-methyl-4-(2-methylpropyl)-, 2-(4-phenyl-1-piperazinyl)ethyl ester, monohydrochloride
CID 204092
2(3H)-Furanone, dihydro-3-((4-(3-chlorophenyl)-1-piperazinyl)methyl)-4-phenyl-
CID 3062960
Frabuprofen
CID 204091
[(3S)-5-[(1S,4aR,5S,8aR)-5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate
CID 70688371
methyl (1S,4aR,5S,8aR)-5-[(3S)-5-[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]oxy-3-methylpentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 70692563
2-[4-(2-Chlorophenyl)piperazin-1-yl]ethyl 2-[4-(2-methylpropyl)phenyl]propanoate--hydrogen chloride (1/1)
CID 65842

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl 2-(4-phenylphenyl)butanoate?
The IUPAC name of 2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl 2-(4-phenylphenyl)butanoate (CID 3027834) is 2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl 2-(4-phenylphenyl)butanoate.
What is the SMILES notation for 2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl 2-(4-phenylphenyl)butanoate?
The canonical SMILES for 2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl 2-(4-phenylphenyl)butanoate is CCC(C(=O)OCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl 2-(4-phenylphenyl)butanoate?
The InChIKey is TYIDNBJWRQKUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O2/c1-2-27(24-10-8-23(9-11-24)22-6-4-3-5-7-22)28(32)33-21-20-30-16-18-31(19-17-30)26-14-12-25(29)13-15-26/h3-15,27H,2,16-21H2,1H3.
What are the key properties of 2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl 2-(4-phenylphenyl)butanoate?
2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl 2-(4-phenylphenyl)butanoate has a molecular weight of 463.02 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl 2-(4-phenylphenyl)butanoate is sourced from PubChem (CID 3027834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).