(Z)-2-cyano-3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide

C22H20N2O3 — CID 126237890

IUPAC(Z)-2-cyano-3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
SMILESC#CCOc1ccc(/C=C(/C#N)C(=O)N[C@@H](C)c2ccccc2)cc1OC
InChIInChI=1S/C22H20N2O3/c1-4-12-27-20-11-10-17(14-21(20)26-3)13-19(15-23)22(25)24-16(2)18-8-6-5-7-9-18/h1,5-11,13-14,16H,12H2,2-3H3,(H,24,25)/b19-13-/t16-/m0/s1
InChIKeyFSEJOEIUIGOKMA-UEIJICEPSA-N
MW360.41 g/mol
LogP3.49
Rot. Bonds7

About (Z)-2-cyano-3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide

(Z)-2-cyano-3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide (PubChem CID 126237890) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is (Z)-2-cyano-3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
PubChem CID126237890
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Name(Z)-2-cyano-3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
SMILESC#CCOc1ccc(/C=C(/C#N)C(=O)N[C@@H](C)c2ccccc2)cc1OC
InChIInChI=1S/C22H20N2O3/c1-4-12-27-20-11-10-17(14-21(20)26-3)13-19(15-23)22(25)24-16(2)18-8-6-5-7-9-18/h1,5-11,13-14,16H,12H2,2-3H3,(H,24,25)/b19-13-/t16-/m0/s1
InChIKeyFSEJOEIUIGOKMA-UEIJICEPSA-N
XLogP3.49
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.49
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'}, {'alert_name': 'triple_bond', '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
3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 4710699
(Z)-2-cyano-3-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126226943
(Z)-2-cyano-3-(4-ethoxy-3,5-dimethoxyphenyl)-N-(1-phenylethyl)prop-2-enamide
CID 60620378
(Z)-2-cyano-3-(3,5-dibromo-4-prop-2-ynoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126261236
(E)-2-cyano-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 27114193
(Z)-2-cyano-3-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126261474
(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)-3-(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126244990
2-cyano-3-(3,4-dimethoxyphenyl)-N-[(1S)-1-phenylbutyl]prop-2-enamide
CID 90822008
(Z)-2-cyano-3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 99822584

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide (CID 126237890) is (Z)-2-cyano-3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide is C#CCOc1ccc(/C=C(/C#N)C(=O)N[C@@H](C)c2ccccc2)cc1OC.
What is the InChIKey of (Z)-2-cyano-3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide?
The InChIKey is FSEJOEIUIGOKMA-UEIJICEPSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-4-12-27-20-11-10-17(14-21(20)26-3)13-19(15-23)22(25)24-16(2)18-8-6-5-7-9-18/h1,5-11,13-14,16H,12H2,2-3H3,(H,24,25)/b19-13-/t16-/m0/s1.
What are the key properties of (Z)-2-cyano-3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide?
(Z)-2-cyano-3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide has a molecular weight of 360.41 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 126237890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).