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

C21H22N2O3 — CID 7763529

IUPAC(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
SMILESCCOc1ccc(/C=C(\C#N)C(=O)N[C@@H](C)c2ccccc2)cc1OC
InChIInChI=1S/C21H22N2O3/c1-4-26-19-11-10-16(13-20(19)25-3)12-18(14-22)21(24)23-15(2)17-8-6-5-7-9-17/h5-13,15H,4H2,1-3H3,(H,23,24)/b18-12+/t15-/m0/s1
InChIKeyZSHOCDDKGCTJKV-BRFSQIRFSA-N
MW350.42 g/mol
LogP3.88
Rot. Bonds7

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

(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide (PubChem CID 7763529) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
PubChem CID7763529
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
SMILESCCOc1ccc(/C=C(\C#N)C(=O)N[C@@H](C)c2ccccc2)cc1OC
InChIInChI=1S/C21H22N2O3/c1-4-26-19-11-10-16(13-20(19)25-3)12-18(14-22)21(24)23-15(2)17-8-6-5-7-9-17/h5-13,15H,4H2,1-3H3,(H,23,24)/b18-12+/t15-/m0/s1
InChIKeyZSHOCDDKGCTJKV-BRFSQIRFSA-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

3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 4710699
(E)-2-cyano-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 27114193
(Z)-2-cyano-3-(4-ethoxy-3,5-dimethoxyphenyl)-N-(1-phenylethyl)prop-2-enamide
CID 60620378
(Z)-2-cyano-3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126237890
(Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126238501
(Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 99881486
(Z)-2-cyano-3-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126226943
(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-(2-propan-2-ylphenyl)prop-2-enamide
CID 19172833
2-cyano-3-(3,4-dimethoxyphenyl)-N-[(1S)-1-phenylbutyl]prop-2-enamide
CID 90822008
2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoic acid
CID 2793668

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide (CID 7763529) is (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide is CCOc1ccc(/C=C(\C#N)C(=O)N[C@@H](C)c2ccccc2)cc1OC.
What is the InChIKey of (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide?
The InChIKey is ZSHOCDDKGCTJKV-BRFSQIRFSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-4-26-19-11-10-16(13-20(19)25-3)12-18(14-22)21(24)23-15(2)17-8-6-5-7-9-17/h5-13,15H,4H2,1-3H3,(H,23,24)/b18-12+/t15-/m0/s1.
What are the key properties of (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide?
(E)-2-cyano-3-(4-ethoxy-3-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-(4-ethoxy-3-methoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 7763529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).