ethyl 4-[4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-(4-methylbenzoyl)amino]ethyl]piperazin-1-yl]-4-oxobutanoate

C30H39N3O5 — CID 42725350

IUPACethyl 4-[4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-(4-methylbenzoyl)amino]ethyl]piperazin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCN(CCN(C/C=C/c2ccccc2OC)C(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C30H39N3O5/c1-4-38-29(35)16-15-28(34)32-21-18-31(19-22-32)20-23-33(30(36)26-13-11-24(2)12-14-26)17-7-9-25-8-5-6-10-27(25)37-3/h5-14H,4,15-23H2,1-3H3/b9-7+
InChIKeyGWWCTSIUACHIHX-VQHVLOKHSA-N
MW521.66 g/mol
LogP3.65
Rot. Bonds12

About ethyl 4-[4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-(4-methylbenzoyl)amino]ethyl]piperazin-1-yl]-4-oxobutanoate

ethyl 4-[4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-(4-methylbenzoyl)amino]ethyl]piperazin-1-yl]-4-oxobutanoate (PubChem CID 42725350) has the molecular formula C30H39N3O5 and a molecular weight of 521.66 g/mol. Its IUPAC name is ethyl 4-[4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-(4-methylbenzoyl)amino]ethyl]piperazin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-(4-methylbenzoyl)amino]ethyl]piperazin-1-yl]-4-oxobutanoate
PubChem CID42725350
Molecular FormulaC30H39N3O5
Molecular Weight521.66 g/mol
Exact Mass521.29
IUPAC Nameethyl 4-[4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-(4-methylbenzoyl)amino]ethyl]piperazin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCN(CCN(C/C=C/c2ccccc2OC)C(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C30H39N3O5/c1-4-38-29(35)16-15-28(34)32-21-18-31(19-22-32)20-23-33(30(36)26-13-11-24(2)12-14-26)17-7-9-25-8-5-6-10-27(25)37-3/h5-14H,4,15-23H2,1-3H3/b9-7+
InChIKeyGWWCTSIUACHIHX-VQHVLOKHSA-N
XLogP3.65
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(2-methoxyphenyl)prop-2-enyl]-4-methyl-N-[2-[4-(3-nitrobenzoyl)piperazin-1-yl]ethyl]benzamide
CID 1061310
N-[3-(2-methoxyphenyl)prop-2-enyl]-4-methyl-N-[2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]ethyl]benzamide
CID 1061318
4-methoxy-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]ethyl]benzamide
CID 42723959
N-butyl-4-[2-[(4-fluorobenzoyl)-[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide
CID 42710364
N-[2-(4-decanoylpiperazin-1-yl)ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]-3,3-dimethylbutanamide
CID 4288845
N-tert-butyl-4-[2-[(4-methoxybenzoyl)-[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide
CID 42710864
N-[2-[4-(4-butylbenzoyl)piperazin-1-yl]ethyl]-4-methoxy-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]benzamide
CID 42723707
N-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]butanamide
CID 42725378
4-methoxy-N-[3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide
CID 1061522
3-chloro-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]ethyl]benzamide
CID 42725239
N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,3-dimethyl-N-[2-[4-(3-methylbutanoyl)piperazin-1-yl]ethyl]butanamide
CID 42725372
4-methoxy-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide
CID 42723964

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-(4-methylbenzoyl)amino]ethyl]piperazin-1-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-(4-methylbenzoyl)amino]ethyl]piperazin-1-yl]-4-oxobutanoate (CID 42725350) is ethyl 4-[4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-(4-methylbenzoyl)amino]ethyl]piperazin-1-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-(4-methylbenzoyl)amino]ethyl]piperazin-1-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-(4-methylbenzoyl)amino]ethyl]piperazin-1-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCN(CCN(C/C=C/c2ccccc2OC)C(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of ethyl 4-[4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-(4-methylbenzoyl)amino]ethyl]piperazin-1-yl]-4-oxobutanoate?
The InChIKey is GWWCTSIUACHIHX-VQHVLOKHSA-N. The full InChI is InChI=1S/C30H39N3O5/c1-4-38-29(35)16-15-28(34)32-21-18-31(19-22-32)20-23-33(30(36)26-13-11-24(2)12-14-26)17-7-9-25-8-5-6-10-27(25)37-3/h5-14H,4,15-23H2,1-3H3/b9-7+.
What are the key properties of ethyl 4-[4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-(4-methylbenzoyl)amino]ethyl]piperazin-1-yl]-4-oxobutanoate?
ethyl 4-[4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-(4-methylbenzoyl)amino]ethyl]piperazin-1-yl]-4-oxobutanoate has a molecular weight of 521.66 g/mol, XLogP of 3.65, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-(4-methylbenzoyl)amino]ethyl]piperazin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 42725350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).