[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)-3-methylbutanoate

C24H29ClN2O4 — CID 42980359

IUPAC[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)-3-methylbutanoate
SMILESCOc1ccc(N2CCN(C(=O)COC(=O)C(c3ccc(Cl)cc3)C(C)C)CC2)cc1
InChIInChI=1S/C24H29ClN2O4/c1-17(2)23(18-4-6-19(25)7-5-18)24(29)31-16-22(28)27-14-12-26(13-15-27)20-8-10-21(30-3)11-9-20/h4-11,17,23H,12-16H2,1-3H3
InChIKeyCVMKOXJIRLIACM-UHFFFAOYSA-N
MW444.96 g/mol
LogP3.98
Rot. Bonds7

About [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)-3-methylbutanoate

[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)-3-methylbutanoate (PubChem CID 42980359) has the molecular formula C24H29ClN2O4 and a molecular weight of 444.96 g/mol. Its IUPAC name is [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)-3-methylbutanoate.

Molecular Properties

Compound Name[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)-3-methylbutanoate
PubChem CID42980359
Molecular FormulaC24H29ClN2O4
Molecular Weight444.96 g/mol
Exact Mass444.18
IUPAC Name[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)-3-methylbutanoate
SMILESCOc1ccc(N2CCN(C(=O)COC(=O)C(c3ccc(Cl)cc3)C(C)C)CC2)cc1
InChIInChI=1S/C24H29ClN2O4/c1-17(2)23(18-4-6-19(25)7-5-18)24(29)31-16-22(28)27-14-12-26(13-15-27)20-8-10-21(30-3)11-9-20/h4-11,17,23H,12-16H2,1-3H3
InChIKeyCVMKOXJIRLIACM-UHFFFAOYSA-N
XLogP3.98
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 25162657
2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(4-methoxyphenoxy)propanoate
CID 55517829
[2-(4-methoxyanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133361
2-chloro-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;hydrochloride
CID 43810420
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 8952106
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 24702790
6-(4-chlorophenyl)-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyridazin-3-one
CID 52898063
(2R)-2-(4-chlorophenyl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 987992
2-(2-chlorophenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 2677305
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 7671477
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-propan-2-ylanilino)propan-1-one
CID 109033692

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)-3-methylbutanoate?
The IUPAC name of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)-3-methylbutanoate (CID 42980359) is [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)-3-methylbutanoate.
What is the SMILES notation for [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)-3-methylbutanoate?
The canonical SMILES for [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)-3-methylbutanoate is COc1ccc(N2CCN(C(=O)COC(=O)C(c3ccc(Cl)cc3)C(C)C)CC2)cc1.
What is the InChIKey of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)-3-methylbutanoate?
The InChIKey is CVMKOXJIRLIACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O4/c1-17(2)23(18-4-6-19(25)7-5-18)24(29)31-16-22(28)27-14-12-26(13-15-27)20-8-10-21(30-3)11-9-20/h4-11,17,23H,12-16H2,1-3H3.
What are the key properties of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)-3-methylbutanoate?
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)-3-methylbutanoate has a molecular weight of 444.96 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)-3-methylbutanoate is sourced from PubChem (CID 42980359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).