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

C23H26N2O3 — CID 7966999

IUPAC(E)-2-cyano-3-(3-ethoxy-2-propoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
SMILESCCCOc1c(/C=C(\C#N)C(=O)N[C@@H](C)c2ccccc2)cccc1OCC
InChIInChI=1S/C23H26N2O3/c1-4-14-28-22-19(12-9-13-21(22)27-5-2)15-20(16-24)23(26)25-17(3)18-10-7-6-8-11-18/h6-13,15,17H,4-5,14H2,1-3H3,(H,25,26)/b20-15+/t17-/m0/s1
InChIKeyDLMLBSPAHDHEIP-AWZALFRUSA-N
MW378.47 g/mol
LogP4.66
Rot. Bonds9

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

(E)-2-cyano-3-(3-ethoxy-2-propoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide (PubChem CID 7966999) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is (E)-2-cyano-3-(3-ethoxy-2-propoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3-ethoxy-2-propoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
PubChem CID7966999
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name(E)-2-cyano-3-(3-ethoxy-2-propoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
SMILESCCCOc1c(/C=C(\C#N)C(=O)N[C@@H](C)c2ccccc2)cccc1OCC
InChIInChI=1S/C23H26N2O3/c1-4-14-28-22-19(12-9-13-21(22)27-5-2)15-20(16-24)23(26)25-17(3)18-10-7-6-8-11-18/h6-13,15,17H,4-5,14H2,1-3H3,(H,25,26)/b20-15+/t17-/m0/s1
InChIKeyDLMLBSPAHDHEIP-AWZALFRUSA-N
XLogP4.66
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.66
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-(3-ethoxy-2-methoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7966992
(E)-2-cyano-N-(2-ethoxyphenyl)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enamide
CID 7967431
(E)-2-cyano-3-(3-ethoxy-2-propoxyphenyl)-N-(2-methylphenyl)prop-2-enamide
CID 7966926
(Z)-2-cyano-3-[2-(naphthalen-1-ylmethoxy)phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126248155
(Z)-3-(2-chloro-4-ethoxy-5-methoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126242737
(Z)-3-(2-chloro-5-ethoxy-4-methoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126226860
(E)-N-butan-2-yl-2-cyano-3-(2-propoxyphenyl)prop-2-enamide
CID 19206765
(Z)-2-cyano-3-(4-ethoxy-3,5-dimethoxyphenyl)-N-(1-phenylethyl)prop-2-enamide
CID 60620378
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enamide
CID 7969308
(Z)-2-cyano-3-[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126251007
(Z)-2-cyano-3-(2,3-dichlorophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 132761154
(Z)-3-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126257552

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3-ethoxy-2-propoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3-ethoxy-2-propoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide (CID 7966999) is (E)-2-cyano-3-(3-ethoxy-2-propoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3-ethoxy-2-propoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3-ethoxy-2-propoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide is CCCOc1c(/C=C(\C#N)C(=O)N[C@@H](C)c2ccccc2)cccc1OCC.
What is the InChIKey of (E)-2-cyano-3-(3-ethoxy-2-propoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide?
The InChIKey is DLMLBSPAHDHEIP-AWZALFRUSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-4-14-28-22-19(12-9-13-21(22)27-5-2)15-20(16-24)23(26)25-17(3)18-10-7-6-8-11-18/h6-13,15,17H,4-5,14H2,1-3H3,(H,25,26)/b20-15+/t17-/m0/s1.
What are the key properties of (E)-2-cyano-3-(3-ethoxy-2-propoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide?
(E)-2-cyano-3-(3-ethoxy-2-propoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide has a molecular weight of 378.47 g/mol, XLogP of 4.66, 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-2-propoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 7966999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).