(E)-3-[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide

C25H27N3O5 — CID 41200759

IUPAC(E)-3-[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)NC[C@@H]2CCCO2)ccc1OCC(=O)Nc1ccccc1
InChIInChI=1S/C25H27N3O5/c1-2-31-23-14-18(13-19(15-26)25(30)27-16-21-9-6-12-32-21)10-11-22(23)33-17-24(29)28-20-7-4-3-5-8-20/h3-5,7-8,10-11,13-14,21H,2,6,9,12,16-17H2,1H3,(H,27,30)(H,28,29)/b19-13+/t21-/m0/s1
InChIKeyYLNCEUJZSNKYCH-YMFQVDJJSA-N
MW449.51 g/mol
LogP3.30
Rot. Bonds10

About (E)-3-[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide

(E)-3-[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide (PubChem CID 41200759) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is (E)-3-[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
PubChem CID41200759
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name(E)-3-[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)NC[C@@H]2CCCO2)ccc1OCC(=O)Nc1ccccc1
InChIInChI=1S/C25H27N3O5/c1-2-31-23-14-18(13-19(15-26)25(30)27-16-21-9-6-12-32-21)10-11-22(23)33-17-24(29)28-20-7-4-3-5-8-20/h3-5,7-8,10-11,13-14,21H,2,6,9,12,16-17H2,1H3,(H,27,30)(H,28,29)/b19-13+/t21-/m0/s1
InChIKeyYLNCEUJZSNKYCH-YMFQVDJJSA-N
XLogP3.30
TPSA109.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 7763524
(E)-2-cyano-3-[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 126211685
(E)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 27128359
(E)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 6277803
2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide
CID 5013466
2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]-6-ethoxyphenoxy]acetic acid
CID 6511123
N-benzyl-2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 3958145
2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]-6-ethoxyphenoxy]acetic acid
CID 7029277
(Z)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide
CID 2369962
4-[[4-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 40603710
N'-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126258716
N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126261392

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide (CID 41200759) is (E)-3-[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide is CCOc1cc(/C=C(\C#N)C(=O)NC[C@@H]2CCCO2)ccc1OCC(=O)Nc1ccccc1.
What is the InChIKey of (E)-3-[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
The InChIKey is YLNCEUJZSNKYCH-YMFQVDJJSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-2-31-23-14-18(13-19(15-26)25(30)27-16-21-9-6-12-32-21)10-11-22(23)33-17-24(29)28-20-7-4-3-5-8-20/h3-5,7-8,10-11,13-14,21H,2,6,9,12,16-17H2,1H3,(H,27,30)(H,28,29)/b19-13+/t21-/m0/s1.
What are the key properties of (E)-3-[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
(E)-3-[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide has a molecular weight of 449.51 g/mol, XLogP of 3.30, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 41200759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).