ethyl 4-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]anilino]-4-oxobutanoate

C25H31N3O5 — CID 42768638

IUPACethyl 4-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]anilino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1ccc(N2CCN(C(=O)Cc3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C25H31N3O5/c1-3-33-25(31)13-12-23(29)26-20-6-8-21(9-7-20)27-14-16-28(17-15-27)24(30)18-19-4-10-22(32-2)11-5-19/h4-11H,3,12-18H2,1-2H3,(H,26,29)
InChIKeyGHJACWSIMITDIL-UHFFFAOYSA-N
MW453.54 g/mol
LogP2.87
Rot. Bonds9

About ethyl 4-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]anilino]-4-oxobutanoate

ethyl 4-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]anilino]-4-oxobutanoate (PubChem CID 42768638) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is ethyl 4-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]anilino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]anilino]-4-oxobutanoate
PubChem CID42768638
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Nameethyl 4-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]anilino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1ccc(N2CCN(C(=O)Cc3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C25H31N3O5/c1-3-33-25(31)13-12-23(29)26-20-6-8-21(9-7-20)27-14-16-28(17-15-27)24(30)18-19-4-10-22(32-2)11-5-19/h4-11H,3,12-18H2,1-2H3,(H,26,29)
InChIKeyGHJACWSIMITDIL-UHFFFAOYSA-N
XLogP2.87
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]pentanamide
CID 4558492
1-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)urea
CID 1056337
ethyl 4-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]anilino]-4-oxobutanoate
CID 3578516
2-(4-methoxyphenyl)-1-[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 113078995
benzyl 4-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]piperazine-1-carboxylate
CID 59419487
3-(4-methoxyphenyl)-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide
CID 55647017
2-chloro-N-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]-2-phenylacetamide
CID 42768636
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-(4-methylphenyl)acetamide
CID 112996020
[2-(4-methoxyanilino)-2-oxoethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylazanium
CID 8593005
(2,6-dichloro-3-methylphenyl) 4-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]piperazine-1-carboxylate
CID 89219554
1-(2,4-difluorophenyl)-3-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]urea
CID 42768647
N-[4-[4-[2-[2-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]acetyl]piperazin-1-yl]phenyl]-2-(4-methoxyphenyl)acetamide
CID 44548711

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]anilino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]anilino]-4-oxobutanoate (CID 42768638) is ethyl 4-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]anilino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]anilino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]anilino]-4-oxobutanoate is CCOC(=O)CCC(=O)Nc1ccc(N2CCN(C(=O)Cc3ccc(OC)cc3)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]anilino]-4-oxobutanoate?
The InChIKey is GHJACWSIMITDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-3-33-25(31)13-12-23(29)26-20-6-8-21(9-7-20)27-14-16-28(17-15-27)24(30)18-19-4-10-22(32-2)11-5-19/h4-11H,3,12-18H2,1-2H3,(H,26,29).
What are the key properties of ethyl 4-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]anilino]-4-oxobutanoate?
ethyl 4-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]anilino]-4-oxobutanoate has a molecular weight of 453.54 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]anilino]-4-oxobutanoate is sourced from PubChem (CID 42768638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).