[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate

C19H22N2O4 — CID 42404375

IUPAC[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
SMILESC=C(C)CN(CC)C(=O)COC(=O)/C=C/c1ccc(OCC#N)cc1
InChIInChI=1S/C19H22N2O4/c1-4-21(13-15(2)3)18(22)14-25-19(23)10-7-16-5-8-17(9-6-16)24-12-11-20/h5-10H,2,4,12-14H2,1,3H3/b10-7+
InChIKeyLAJLDSNNWYZBBG-JXMROGBWSA-N
MW342.40 g/mol
LogP2.57
Rot. Bonds9

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

[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate (PubChem CID 42404375) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
PubChem CID42404375
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
SMILESC=C(C)CN(CC)C(=O)COC(=O)/C=C/c1ccc(OCC#N)cc1
InChIInChI=1S/C19H22N2O4/c1-4-21(13-15(2)3)18(22)14-25-19(23)10-7-16-5-8-17(9-6-16)24-12-11-20/h5-10H,2,4,12-14H2,1,3H3/b10-7+
InChIKeyLAJLDSNNWYZBBG-JXMROGBWSA-N
XLogP2.57
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 55310214
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 41218184
[2-(4-tert-butylphenyl)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 41217995
(2-anilino-2-oxoethyl) (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 41219123
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 30547730
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 30784737
(4-acetamidophenyl) (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 78779187
[2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 8885514
[2-(dimethylamino)-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3329655
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 55521835
N-ethyl-2-(4-methylphenoxy)-N-(2-methylprop-2-enyl)acetamide
CID 78762140
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 55507013

Frequently Asked Questions

What is the IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate?
The IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate (CID 42404375) is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate?
The canonical SMILES for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate is C=C(C)CN(CC)C(=O)COC(=O)/C=C/c1ccc(OCC#N)cc1.
What is the InChIKey of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate?
The InChIKey is LAJLDSNNWYZBBG-JXMROGBWSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-4-21(13-15(2)3)18(22)14-25-19(23)10-7-16-5-8-17(9-6-16)24-12-11-20/h5-10H,2,4,12-14H2,1,3H3/b10-7+.
What are the key properties of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate?
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate has a molecular weight of 342.40 g/mol, XLogP of 2.57, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 42404375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).