2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]-N-phenylprop-2-enamide

C21H23N3O2 — CID 2874764

IUPAC2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]-N-phenylprop-2-enamide
SMILESCCN(CC)c1ccc(C=C(C#N)C(=O)Nc2ccccc2)c(OC)c1
InChIInChI=1S/C21H23N3O2/c1-4-24(5-2)19-12-11-16(20(14-19)26-3)13-17(15-22)21(25)23-18-9-7-6-8-10-18/h6-14H,4-5H2,1-3H3,(H,23,25)
InChIKeyXFXIFUVULJWYKJ-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.09
Rot. Bonds7

About 2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]-N-phenylprop-2-enamide

2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]-N-phenylprop-2-enamide (PubChem CID 2874764) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]-N-phenylprop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]-N-phenylprop-2-enamide
PubChem CID2874764
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]-N-phenylprop-2-enamide
SMILESCCN(CC)c1ccc(C=C(C#N)C(=O)Nc2ccccc2)c(OC)c1
InChIInChI=1S/C21H23N3O2/c1-4-24(5-2)19-12-11-16(20(14-19)26-3)13-17(15-22)21(25)23-18-9-7-6-8-10-18/h6-14H,4-5H2,1-3H3,(H,23,25)
InChIKeyXFXIFUVULJWYKJ-UHFFFAOYSA-N
XLogP4.09
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]-N-(4-hydroxyphenyl)prop-2-enamide
CID 1494496
ethyl 2-[[(E)-2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382364
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 682401
2-cyano-3-[4-(dibenzylamino)-2-methoxyphenyl]prop-2-enoic acid
CID 78145440
(E)-2-cyano-3-(2,4-dimethoxyphenyl)-N-(2-ethylphenyl)prop-2-enamide
CID 50927872
3-(5-chloro-2-methoxyphenyl)-2-cyano-N-phenylprop-2-enamide
CID 3289617
(Z)-2-cyano-3-(2-ethoxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 19183626
(Z)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-hydroxyphenyl)prop-2-enamide
CID 2344117
2-cyano-3-[4-(diethylamino)phenyl]-N-(3-hydroxyphenyl)prop-2-enamide
CID 4575288
(E)-2-cyano-N-(3-methoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 1277901
3-[4-[bis(2-methylpropyl)amino]-2-methoxyphenyl]-2-cyanoprop-2-enoic acid
CID 78145439
(E)-N-(3-acetylphenyl)-2-cyano-3-(2-methoxyphenyl)prop-2-enamide
CID 19175698

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]-N-phenylprop-2-enamide?
The IUPAC name of 2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]-N-phenylprop-2-enamide (CID 2874764) is 2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]-N-phenylprop-2-enamide.
What is the SMILES notation for 2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]-N-phenylprop-2-enamide?
The canonical SMILES for 2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]-N-phenylprop-2-enamide is CCN(CC)c1ccc(C=C(C#N)C(=O)Nc2ccccc2)c(OC)c1.
What is the InChIKey of 2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]-N-phenylprop-2-enamide?
The InChIKey is XFXIFUVULJWYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-4-24(5-2)19-12-11-16(20(14-19)26-3)13-17(15-22)21(25)23-18-9-7-6-8-10-18/h6-14H,4-5H2,1-3H3,(H,23,25).
What are the key properties of 2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]-N-phenylprop-2-enamide?
2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]-N-phenylprop-2-enamide has a molecular weight of 349.43 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]-N-phenylprop-2-enamide is sourced from PubChem (CID 2874764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).