(E)-2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]-N-(4-hydroxyphenyl)prop-2-enamide

C21H23N3O3 — CID 1494496

IUPAC(E)-2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]-N-(4-hydroxyphenyl)prop-2-enamide
SMILESCCN(CC)c1ccc(/C=C(\C#N)C(=O)Nc2ccc(O)cc2)c(OC)c1
InChIInChI=1S/C21H23N3O3/c1-4-24(5-2)18-9-6-15(20(13-18)27-3)12-16(14-22)21(26)23-17-7-10-19(25)11-8-17/h6-13,25H,4-5H2,1-3H3,(H,23,26)/b16-12+
InChIKeyDJZRRRRHNQEPGY-FOWTUZBSSA-N
MW365.43 g/mol
LogP3.79
Rot. Bonds7

About (E)-2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]-N-(4-hydroxyphenyl)prop-2-enamide

(E)-2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]-N-(4-hydroxyphenyl)prop-2-enamide (PubChem CID 1494496) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]-N-(4-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]-N-(4-hydroxyphenyl)prop-2-enamide
PubChem CID1494496
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name(E)-2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]-N-(4-hydroxyphenyl)prop-2-enamide
SMILESCCN(CC)c1ccc(/C=C(\C#N)C(=O)Nc2ccc(O)cc2)c(OC)c1
InChIInChI=1S/C21H23N3O3/c1-4-24(5-2)18-9-6-15(20(13-18)27-3)12-16(14-22)21(26)23-17-7-10-19(25)11-8-17/h6-13,25H,4-5H2,1-3H3,(H,23,26)/b16-12+
InChIKeyDJZRRRRHNQEPGY-FOWTUZBSSA-N
XLogP3.79
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]-N-phenylprop-2-enamide
CID 2874764
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 682401
2-cyano-N-(4-hydroxyphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 4288774
ethyl 2-[[(E)-2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382364
(Z)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 1269805
3-(2-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 3460956
(Z)-2-cyano-3-[4-(diethylamino)-2-methylanilino]-N-(4-methoxyphenyl)prop-2-enamide
CID 108828637
(E)-3-(2-bromo-5-methoxy-4-propoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 6253996
(Z)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 869243
2-cyano-3-[4-(diethylamino)phenyl]-N-(3-hydroxyphenyl)prop-2-enamide
CID 4575288
(Z)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-hydroxyphenyl)prop-2-enamide
CID 2344117
3-(4-butan-2-yloxy-3-methoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 4313137

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]-N-(4-hydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]-N-(4-hydroxyphenyl)prop-2-enamide (CID 1494496) is (E)-2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]-N-(4-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]-N-(4-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]-N-(4-hydroxyphenyl)prop-2-enamide is CCN(CC)c1ccc(/C=C(\C#N)C(=O)Nc2ccc(O)cc2)c(OC)c1.
What is the InChIKey of (E)-2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]-N-(4-hydroxyphenyl)prop-2-enamide?
The InChIKey is DJZRRRRHNQEPGY-FOWTUZBSSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-4-24(5-2)18-9-6-15(20(13-18)27-3)12-16(14-22)21(26)23-17-7-10-19(25)11-8-17/h6-13,25H,4-5H2,1-3H3,(H,23,26)/b16-12+.
What are the key properties of (E)-2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]-N-(4-hydroxyphenyl)prop-2-enamide?
(E)-2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]-N-(4-hydroxyphenyl)prop-2-enamide has a molecular weight of 365.43 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]-N-(4-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 1494496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).