ethyl (E)-3-[4-[[2-(2-ethylanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate

C21H24N2O3 — CID 51282462

IUPACethyl (E)-3-[4-[[2-(2-ethylanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NCC(=O)Nc2ccccc2CC)cc1
InChIInChI=1S/C21H24N2O3/c1-3-17-7-5-6-8-19(17)23-20(24)15-22-18-12-9-16(10-13-18)11-14-21(25)26-4-2/h5-14,22H,3-4,15H2,1-2H3,(H,23,24)/b14-11+
InChIKeyHXQGBYJXXMYXQQ-SDNWHVSQSA-N
MW352.43 g/mol
LogP3.88
Rot. Bonds8

About ethyl (E)-3-[4-[[2-(2-ethylanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[[2-(2-ethylanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate (PubChem CID 51282462) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[2-(2-ethylanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[2-(2-ethylanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate
PubChem CID51282462
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Nameethyl (E)-3-[4-[[2-(2-ethylanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NCC(=O)Nc2ccccc2CC)cc1
InChIInChI=1S/C21H24N2O3/c1-3-17-7-5-6-8-19(17)23-20(24)15-22-18-12-9-16(10-13-18)11-14-21(25)26-4-2/h5-14,22H,3-4,15H2,1-2H3,(H,23,24)/b14-11+
InChIKeyHXQGBYJXXMYXQQ-SDNWHVSQSA-N
XLogP3.88
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 27902551
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CID 33168693
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CID 55470256
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ethyl (E)-3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate
CID 66931798
ethyl (E)-3-[4-(2-methoxyethylamino)phenyl]prop-2-enoate
CID 22113287
ethyl 3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate
CID 58866370
ethyl 3-[4-(octadec-9-enylamino)phenyl]prop-2-enoate
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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[2-(2-ethylanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[2-(2-ethylanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate (CID 51282462) is ethyl (E)-3-[4-[[2-(2-ethylanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[2-(2-ethylanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[2-(2-ethylanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NCC(=O)Nc2ccccc2CC)cc1.
What is the InChIKey of ethyl (E)-3-[4-[[2-(2-ethylanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate?
The InChIKey is HXQGBYJXXMYXQQ-SDNWHVSQSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-3-17-7-5-6-8-19(17)23-20(24)15-22-18-12-9-16(10-13-18)11-14-21(25)26-4-2/h5-14,22H,3-4,15H2,1-2H3,(H,23,24)/b14-11+.
What are the key properties of ethyl (E)-3-[4-[[2-(2-ethylanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[[2-(2-ethylanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate has a molecular weight of 352.43 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[2-(2-ethylanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 51282462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).