[2-[di(propan-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate

C19H24N2O4 — CID 7537285

IUPAC[2-[di(propan-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C(\C#N)C(=O)OCC(=O)N(C(C)C)C(C)C)c1
InChIInChI=1S/C19H24N2O4/c1-13(2)21(14(3)4)18(22)12-25-19(23)16(11-20)9-15-7-6-8-17(10-15)24-5/h6-10,13-14H,12H2,1-5H3/b16-9+
InChIKeyHWUFODFVMZCYFC-CXUHLZMHSA-N
MW344.41 g/mol
LogP2.79
Rot. Bonds7

About [2-[di(propan-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate

[2-[di(propan-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate (PubChem CID 7537285) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is [2-[di(propan-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[di(propan-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
PubChem CID7537285
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name[2-[di(propan-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C(\C#N)C(=O)OCC(=O)N(C(C)C)C(C)C)c1
InChIInChI=1S/C19H24N2O4/c1-13(2)21(14(3)4)18(22)12-25-19(23)16(11-20)9-15-7-6-8-17(10-15)24-5/h6-10,13-14H,12H2,1-5H3/b16-9+
InChIKeyHWUFODFVMZCYFC-CXUHLZMHSA-N
XLogP2.79
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 5376699
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 7537251
ethyl (E)-2-cyano-3-[3-[2-(3-methoxyphenoxy)propanoyloxy]phenyl]prop-2-enoate
CID 19204004
(Z)-2-cyano-3-(3-methoxyphenyl)prop-2-enamide
CID 2057524
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 7537445
decyl 2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 67264876
[2-(4-nitroanilino)-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 7537443
[2-(3-cyanoanilino)-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 7537384
[2-(2-methylsulfonylanilino)-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 8740107
[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 8884432
methyl 2-[[2-[(E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 7537426
[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 19195002

Frequently Asked Questions

What is the IUPAC name of [2-[di(propan-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[di(propan-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate (CID 7537285) is [2-[di(propan-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[di(propan-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[di(propan-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate is COc1cccc(/C=C(\C#N)C(=O)OCC(=O)N(C(C)C)C(C)C)c1.
What is the InChIKey of [2-[di(propan-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate?
The InChIKey is HWUFODFVMZCYFC-CXUHLZMHSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-13(2)21(14(3)4)18(22)12-25-19(23)16(11-20)9-15-7-6-8-17(10-15)24-5/h6-10,13-14H,12H2,1-5H3/b16-9+.
What are the key properties of [2-[di(propan-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate?
[2-[di(propan-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate has a molecular weight of 344.41 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[di(propan-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7537285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).