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

C21H22N2O3 — CID 7966992

IUPAC(E)-2-cyano-3-(3-ethoxy-2-methoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
SMILESCCOc1cccc(/C=C(\C#N)C(=O)N[C@@H](C)c2ccccc2)c1OC
InChIInChI=1S/C21H22N2O3/c1-4-26-19-12-8-11-17(20(19)25-3)13-18(14-22)21(24)23-15(2)16-9-6-5-7-10-16/h5-13,15H,4H2,1-3H3,(H,23,24)/b18-13+/t15-/m0/s1
InChIKeyMDPXHIRTDALQAP-VUODPORTSA-N
MW350.42 g/mol
LogP3.88
Rot. Bonds7

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

(E)-2-cyano-3-(3-ethoxy-2-methoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide (PubChem CID 7966992) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (E)-2-cyano-3-(3-ethoxy-2-methoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3-ethoxy-2-methoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
PubChem CID7966992
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name(E)-2-cyano-3-(3-ethoxy-2-methoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
SMILESCCOc1cccc(/C=C(\C#N)C(=O)N[C@@H](C)c2ccccc2)c1OC
InChIInChI=1S/C21H22N2O3/c1-4-26-19-12-8-11-17(20(19)25-3)13-18(14-22)21(24)23-15(2)16-9-6-5-7-10-16/h5-13,15H,4H2,1-3H3,(H,23,24)/b18-13+/t15-/m0/s1
InChIKeyMDPXHIRTDALQAP-VUODPORTSA-N
XLogP3.88
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.88
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-propoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7966999
(Z)-2-cyano-3-(4-ethoxy-3,5-dimethoxyphenyl)-N-(1-phenylethyl)prop-2-enamide
CID 60620378
(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)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7763529
(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-(naphthalen-1-ylmethoxy)phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126248155
(Z)-3-[2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 29039274
(Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 99881486
(Z)-2-cyano-3-(2-ethoxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 19183626
(Z)-3-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126257552
(Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126238501

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3-ethoxy-2-methoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3-ethoxy-2-methoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide (CID 7966992) is (E)-2-cyano-3-(3-ethoxy-2-methoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3-ethoxy-2-methoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3-ethoxy-2-methoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide is CCOc1cccc(/C=C(\C#N)C(=O)N[C@@H](C)c2ccccc2)c1OC.
What is the InChIKey of (E)-2-cyano-3-(3-ethoxy-2-methoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide?
The InChIKey is MDPXHIRTDALQAP-VUODPORTSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-4-26-19-12-8-11-17(20(19)25-3)13-18(14-22)21(24)23-15(2)16-9-6-5-7-10-16/h5-13,15H,4H2,1-3H3,(H,23,24)/b18-13+/t15-/m0/s1.
What are the key properties of (E)-2-cyano-3-(3-ethoxy-2-methoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide?
(E)-2-cyano-3-(3-ethoxy-2-methoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide has a molecular weight of 350.42 g/mol, XLogP of 3.88, 7 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-methoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 7966992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).