ethyl 2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]anilino]-2-oxoacetate

C26H34N2O3 — CID 139033679

IUPACethyl 2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]anilino]-2-oxoacetate
SMILESCCCCN(CCCC)c1ccc(/C=C/c2ccc(NC(=O)C(=O)OCC)cc2)cc1
InChIInChI=1S/C26H34N2O3/c1-4-7-19-28(20-8-5-2)24-17-13-22(14-18-24)10-9-21-11-15-23(16-12-21)27-25(29)26(30)31-6-3/h9-18H,4-8,19-20H2,1-3H3,(H,27,29)/b10-9+
InChIKeySRUNMSUXFWGNFX-MDZDMXLPSA-N
MW422.57 g/mol
LogP5.77
Rot. Bonds11

About ethyl 2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]anilino]-2-oxoacetate

ethyl 2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]anilino]-2-oxoacetate (PubChem CID 139033679) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is ethyl 2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]anilino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]anilino]-2-oxoacetate
PubChem CID139033679
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Nameethyl 2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]anilino]-2-oxoacetate
SMILESCCCCN(CCCC)c1ccc(/C=C/c2ccc(NC(=O)C(=O)OCC)cc2)cc1
InChIInChI=1S/C26H34N2O3/c1-4-7-19-28(20-8-5-2)24-17-13-22(14-18-24)10-9-21-11-15-23(16-12-21)27-25(29)26(30)31-6-3/h9-18H,4-8,19-20H2,1-3H3,(H,27,29)/b10-9+
InChIKeySRUNMSUXFWGNFX-MDZDMXLPSA-N
XLogP5.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

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ethyl 2-(4-ethoxyanilino)-2-oxoacetate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]anilino]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]anilino]-2-oxoacetate (CID 139033679) is ethyl 2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]anilino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]anilino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]anilino]-2-oxoacetate is CCCCN(CCCC)c1ccc(/C=C/c2ccc(NC(=O)C(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]anilino]-2-oxoacetate?
The InChIKey is SRUNMSUXFWGNFX-MDZDMXLPSA-N. The full InChI is InChI=1S/C26H34N2O3/c1-4-7-19-28(20-8-5-2)24-17-13-22(14-18-24)10-9-21-11-15-23(16-12-21)27-25(29)26(30)31-6-3/h9-18H,4-8,19-20H2,1-3H3,(H,27,29)/b10-9+.
What are the key properties of ethyl 2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]anilino]-2-oxoacetate?
ethyl 2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]anilino]-2-oxoacetate has a molecular weight of 422.57 g/mol, XLogP of 5.77, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]anilino]-2-oxoacetate is sourced from PubChem (CID 139033679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).