(E)-2-cyano-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide

C24H28N2O3 — CID 27114193

IUPAC(E)-2-cyano-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)N[C@@H](C)c2ccccc2)ccc1OCC(C)C
InChIInChI=1S/C24H28N2O3/c1-5-28-23-14-19(11-12-22(23)29-16-17(2)3)13-21(15-25)24(27)26-18(4)20-9-7-6-8-10-20/h6-14,17-18H,5,16H2,1-4H3,(H,26,27)/b21-13+/t18-/m0/s1
InChIKeyVJEIMTVHJARCMK-LANLRWRYSA-N
MW392.50 g/mol
LogP4.90
Rot. Bonds9

About (E)-2-cyano-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide

(E)-2-cyano-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide (PubChem CID 27114193) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is (E)-2-cyano-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide
PubChem CID27114193
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name(E)-2-cyano-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)N[C@@H](C)c2ccccc2)ccc1OCC(C)C
InChIInChI=1S/C24H28N2O3/c1-5-28-23-14-19(11-12-22(23)29-16-17(2)3)13-21(15-25)24(27)26-18(4)20-9-7-6-8-10-20/h6-14,17-18H,5,16H2,1-4H3,(H,26,27)/b21-13+/t18-/m0/s1
InChIKeyVJEIMTVHJARCMK-LANLRWRYSA-N
XLogP4.90
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(1S)-1-phenylethyl]prop-2-enamide
CID 7763529
(Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126238501
(Z)-2-cyano-3-(4-ethoxy-3,5-dimethoxyphenyl)-N-(1-phenylethyl)prop-2-enamide
CID 60620378
3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 4710699
2-cyano-3-(3-ethoxy-4-phenylmethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 3585624
(Z)-2-cyano-3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126237890
(Z)-2-cyano-3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 99822584
ethyl 2-[2-bromo-4-[2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]phenoxy]acetate
CID 3148485
(Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 99881486
(Z)-3-[3-bromo-4-[(2R)-butan-2-yl]oxy-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126243193
(Z)-3-[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126243195
ethyl 2-[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-ethoxyphenoxy]acetate
CID 6244063

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide (CID 27114193) is (E)-2-cyano-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide is CCOc1cc(/C=C(\C#N)C(=O)N[C@@H](C)c2ccccc2)ccc1OCC(C)C.
What is the InChIKey of (E)-2-cyano-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide?
The InChIKey is VJEIMTVHJARCMK-LANLRWRYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-5-28-23-14-19(11-12-22(23)29-16-17(2)3)13-21(15-25)24(27)26-18(4)20-9-7-6-8-10-20/h6-14,17-18H,5,16H2,1-4H3,(H,26,27)/b21-13+/t18-/m0/s1.
What are the key properties of (E)-2-cyano-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide?
(E)-2-cyano-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide has a molecular weight of 392.50 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 27114193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).