[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate

C24H23N3O4 — CID 41218184

IUPAC[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
SMILESCc1cc(C)cc(N(CCC#N)C(=O)COC(=O)/C=C/c2ccc(OCC#N)cc2)c1
InChIInChI=1S/C24H23N3O4/c1-18-14-19(2)16-21(15-18)27(12-3-10-25)23(28)17-31-24(29)9-6-20-4-7-22(8-5-20)30-13-11-26/h4-9,14-16H,3,12-13,17H2,1-2H3/b9-6+
InChIKeyBVUJXOXWTXZIFM-RMKNXTFCSA-N
MW417.47 g/mol
LogP3.71
Rot. Bonds9

About [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate

[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate (PubChem CID 41218184) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
PubChem CID41218184
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
SMILESCc1cc(C)cc(N(CCC#N)C(=O)COC(=O)/C=C/c2ccc(OCC#N)cc2)c1
InChIInChI=1S/C24H23N3O4/c1-18-14-19(2)16-21(15-18)27(12-3-10-25)23(28)17-31-24(29)9-6-20-4-7-22(8-5-20)30-13-11-26/h4-9,14-16H,3,12-13,17H2,1-2H3/b9-6+
InChIKeyBVUJXOXWTXZIFM-RMKNXTFCSA-N
XLogP3.71
TPSA103.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-O-[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851593
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 30547730
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786893
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate
CID 16534808
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate
CID 4137959
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 42404375
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 3583389
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 41219004
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 30784737
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 24980694
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7234250
[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 8885416

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate?
The IUPAC name of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate (CID 41218184) is [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate is Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)/C=C/c2ccc(OCC#N)cc2)c1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate?
The InChIKey is BVUJXOXWTXZIFM-RMKNXTFCSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-18-14-19(2)16-21(15-18)27(12-3-10-25)23(28)17-31-24(29)9-6-20-4-7-22(8-5-20)30-13-11-26/h4-9,14-16H,3,12-13,17H2,1-2H3/b9-6+.
What are the key properties of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate?
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate has a molecular weight of 417.47 g/mol, XLogP of 3.71, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 41218184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).