(Z)-2-cyano-3-(3,4-diethoxyanilino)-N-(3-methylphenyl)prop-2-enamide

C21H23N3O3 — CID 108858599

IUPAC(Z)-2-cyano-3-(3,4-diethoxyanilino)-N-(3-methylphenyl)prop-2-enamide
SMILESCCOc1ccc(N/C=C(/C#N)C(=O)Nc2cccc(C)c2)cc1OCC
InChIInChI=1S/C21H23N3O3/c1-4-26-19-10-9-17(12-20(19)27-5-2)23-14-16(13-22)21(25)24-18-8-6-7-15(3)11-18/h6-12,14,23H,4-5H2,1-3H3,(H,24,25)/b16-14-
InChIKeyXAXJXEQKVKXOLP-PEZBUJJGSA-N
MW365.43 g/mol
LogP4.25
Rot. Bonds8

About (Z)-2-cyano-3-(3,4-diethoxyanilino)-N-(3-methylphenyl)prop-2-enamide

(Z)-2-cyano-3-(3,4-diethoxyanilino)-N-(3-methylphenyl)prop-2-enamide (PubChem CID 108858599) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is (Z)-2-cyano-3-(3,4-diethoxyanilino)-N-(3-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(3,4-diethoxyanilino)-N-(3-methylphenyl)prop-2-enamide
PubChem CID108858599
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name(Z)-2-cyano-3-(3,4-diethoxyanilino)-N-(3-methylphenyl)prop-2-enamide
SMILESCCOc1ccc(N/C=C(/C#N)C(=O)Nc2cccc(C)c2)cc1OCC
InChIInChI=1S/C21H23N3O3/c1-4-26-19-10-9-17(12-20(19)27-5-2)23-14-16(13-22)21(25)24-18-8-6-7-15(3)11-18/h6-12,14,23H,4-5H2,1-3H3,(H,24,25)/b16-14-
InChIKeyXAXJXEQKVKXOLP-PEZBUJJGSA-N
XLogP4.25
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(Z)-N-(4-chlorophenyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide
CID 108860789
(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide
CID 108859488
ethyl (E)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enoate
CID 10733296
(Z)-3-(4-bromoanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858457
2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 4619988
(E)-2-cyano-3-[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 126050204
(Z)-2-cyano-3-(3,4-diethoxyanilino)-N-propylprop-2-enamide
CID 108820292
(Z)-3-(3-chloro-4-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858474
(Z)-3-(4-butylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858490
(Z)-N-benzhydryl-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide
CID 108840387
2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 5124063
2-cyano-3-(4-ethoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 3828675

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(3,4-diethoxyanilino)-N-(3-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(3,4-diethoxyanilino)-N-(3-methylphenyl)prop-2-enamide (CID 108858599) is (Z)-2-cyano-3-(3,4-diethoxyanilino)-N-(3-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(3,4-diethoxyanilino)-N-(3-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(3,4-diethoxyanilino)-N-(3-methylphenyl)prop-2-enamide is CCOc1ccc(N/C=C(/C#N)C(=O)Nc2cccc(C)c2)cc1OCC.
What is the InChIKey of (Z)-2-cyano-3-(3,4-diethoxyanilino)-N-(3-methylphenyl)prop-2-enamide?
The InChIKey is XAXJXEQKVKXOLP-PEZBUJJGSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-4-26-19-10-9-17(12-20(19)27-5-2)23-14-16(13-22)21(25)24-18-8-6-7-15(3)11-18/h6-12,14,23H,4-5H2,1-3H3,(H,24,25)/b16-14-.
What are the key properties of (Z)-2-cyano-3-(3,4-diethoxyanilino)-N-(3-methylphenyl)prop-2-enamide?
(Z)-2-cyano-3-(3,4-diethoxyanilino)-N-(3-methylphenyl)prop-2-enamide has a molecular weight of 365.43 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(3,4-diethoxyanilino)-N-(3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 108858599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).