ethyl 4-[2-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoyl]oxyacetyl]piperazine-1-carboxylate

C26H29N3O7 — CID 29318922

IUPACethyl 4-[2-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoyl]oxyacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)COC(=O)c2ccccc2NC(=O)/C=C/c2ccc(OC)cc2)CC1
InChIInChI=1S/C26H29N3O7/c1-3-35-26(33)29-16-14-28(15-17-29)24(31)18-36-25(32)21-6-4-5-7-22(21)27-23(30)13-10-19-8-11-20(34-2)12-9-19/h4-13H,3,14-18H2,1-2H3,(H,27,30)/b13-10+
InChIKeyOUGWRKMXINQJTL-JLHYYAGUSA-N
MW495.53 g/mol
LogP2.80
Rot. Bonds8

About ethyl 4-[2-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoyl]oxyacetyl]piperazine-1-carboxylate

ethyl 4-[2-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoyl]oxyacetyl]piperazine-1-carboxylate (PubChem CID 29318922) has the molecular formula C26H29N3O7 and a molecular weight of 495.53 g/mol. Its IUPAC name is ethyl 4-[2-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoyl]oxyacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoyl]oxyacetyl]piperazine-1-carboxylate
PubChem CID29318922
Molecular FormulaC26H29N3O7
Molecular Weight495.53 g/mol
Exact Mass495.20
IUPAC Nameethyl 4-[2-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoyl]oxyacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)COC(=O)c2ccccc2NC(=O)/C=C/c2ccc(OC)cc2)CC1
InChIInChI=1S/C26H29N3O7/c1-3-35-26(33)29-16-14-28(15-17-29)24(31)18-36-25(32)21-6-4-5-7-22(21)27-23(30)13-10-19-8-11-20(34-2)12-9-19/h4-13H,3,14-18H2,1-2H3,(H,27,30)/b13-10+
InChIKeyOUGWRKMXINQJTL-JLHYYAGUSA-N
XLogP2.80
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[2-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoyl]oxyacetyl]piperazine-1-carboxylate with MolForge

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Related Compounds

(2-amino-2-oxoethyl) 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2593504
2-chloroprop-2-enyl 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 16570152
[2-(dimethylamino)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 7982534
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 42974308
[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 34191949
(1,3-dioxoisoindol-2-yl)methyl 2-[[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 97424187
ethyl 4-[2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzoyl]piperazine-1-carboxylate
CID 17311981
ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]benzoate
CID 724690
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 16543394
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 1219697
ethyl 2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]benzoate
CID 139840019
ethyl 4-[2-(2,4-dimethoxybenzoyl)oxyacetyl]piperazine-1-carboxylate
CID 7726293

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoyl]oxyacetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoyl]oxyacetyl]piperazine-1-carboxylate (CID 29318922) is ethyl 4-[2-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoyl]oxyacetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoyl]oxyacetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoyl]oxyacetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)COC(=O)c2ccccc2NC(=O)/C=C/c2ccc(OC)cc2)CC1.
What is the InChIKey of ethyl 4-[2-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoyl]oxyacetyl]piperazine-1-carboxylate?
The InChIKey is OUGWRKMXINQJTL-JLHYYAGUSA-N. The full InChI is InChI=1S/C26H29N3O7/c1-3-35-26(33)29-16-14-28(15-17-29)24(31)18-36-25(32)21-6-4-5-7-22(21)27-23(30)13-10-19-8-11-20(34-2)12-9-19/h4-13H,3,14-18H2,1-2H3,(H,27,30)/b13-10+.
What are the key properties of ethyl 4-[2-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoyl]oxyacetyl]piperazine-1-carboxylate?
ethyl 4-[2-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoyl]oxyacetyl]piperazine-1-carboxylate has a molecular weight of 495.53 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoyl]oxyacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 29318922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).