[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate

C24H25N3O4 — CID 8881120

IUPAC[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
SMILESCOc1ccccc1N1CCN(C(=O)COC(=O)/C(C#N)=C/c2ccc(C)cc2)CC1
InChIInChI=1S/C24H25N3O4/c1-18-7-9-19(10-8-18)15-20(16-25)24(29)31-17-23(28)27-13-11-26(12-14-27)21-5-3-4-6-22(21)30-2/h3-10,15H,11-14,17H2,1-2H3/b20-15+
InChIKeyPKKAQQXHISRLRQ-HMMYKYKNSA-N
MW419.48 g/mol
LogP2.80
Rot. Bonds6

About [2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate

[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate (PubChem CID 8881120) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is [2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
PubChem CID8881120
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
SMILESCOc1ccccc1N1CCN(C(=O)COC(=O)/C(C#N)=C/c2ccc(C)cc2)CC1
InChIInChI=1S/C24H25N3O4/c1-18-7-9-19(10-8-18)15-20(16-25)24(29)31-17-23(28)27-13-11-26(12-14-27)21-5-3-4-6-22(21)30-2/h3-10,15H,11-14,17H2,1-2H3/b20-15+
InChIKeyPKKAQQXHISRLRQ-HMMYKYKNSA-N
XLogP2.80
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(azepan-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7581624
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7784609
(2-oxo-2-piperidin-1-ylethyl) (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2516717
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone
CID 1208587
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2644597
[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-phenylbutanoate
CID 71820790
[4-(2-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)cyclopropyl]methanone
CID 113198236
2-(2-aminophenoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 129452501
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2644599
2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]acetate
CID 7317127
[2-(2-methoxyphenyl)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 8809132
[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] furan-3-carboxylate
CID 26985539

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of [2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate (CID 8881120) is [2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for [2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for [2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate is COc1ccccc1N1CCN(C(=O)COC(=O)/C(C#N)=C/c2ccc(C)cc2)CC1.
What is the InChIKey of [2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is PKKAQQXHISRLRQ-HMMYKYKNSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-18-7-9-19(10-8-18)15-20(16-25)24(29)31-17-23(28)27-13-11-26(12-14-27)21-5-3-4-6-22(21)30-2/h3-10,15H,11-14,17H2,1-2H3/b20-15+.
What are the key properties of [2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 419.48 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 8881120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).