(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide

C24H21N3O4 — CID 108849513

IUPAC(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide
SMILESCOc1ccc(N/C=C(/C#N)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1OC
InChIInChI=1S/C24H21N3O4/c1-29-22-13-10-19(14-23(22)30-2)26-16-17(15-25)24(28)27-18-8-11-21(12-9-18)31-20-6-4-3-5-7-20/h3-14,16,26H,1-2H3,(H,27,28)/b17-16-
InChIKeyAXMUKVMGMGQCRS-MSUUIHNZSA-N
MW415.45 g/mol
LogP4.95
Rot. Bonds8

About (Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide

(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide (PubChem CID 108849513) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is (Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide
PubChem CID108849513
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Name(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide
SMILESCOc1ccc(N/C=C(/C#N)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1OC
InChIInChI=1S/C24H21N3O4/c1-29-22-13-10-19(14-23(22)30-2)26-16-17(15-25)24(28)27-18-8-11-21(12-9-18)31-20-6-4-3-5-7-20/h3-14,16,26H,1-2H3,(H,27,28)/b17-16-
InChIKeyAXMUKVMGMGQCRS-MSUUIHNZSA-N
XLogP4.95
TPSA92.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-2-cyano-3-(4-phenoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849606
4-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoic acid
CID 108823132
(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849599
(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(2-methoxyphenyl)prop-2-enamide
CID 108820894
(Z)-3-(3-acetylanilino)-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849625
(Z)-2-cyano-3-(3-fluoroanilino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849791
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-phenoxyanilino)prop-2-enamide
CID 108827325
(Z)-3-(4-acetylanilino)-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849624
(Z)-N-(2-chlorophenyl)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enamide
CID 108824251
(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849614
(Z)-2-cyano-N-(4-phenoxyphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108849610
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3-methylsulfanylanilino)prop-2-enamide
CID 108815087

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide (CID 108849513) is (Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide is COc1ccc(N/C=C(/C#N)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1OC.
What is the InChIKey of (Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide?
The InChIKey is AXMUKVMGMGQCRS-MSUUIHNZSA-N. The full InChI is InChI=1S/C24H21N3O4/c1-29-22-13-10-19(14-23(22)30-2)26-16-17(15-25)24(28)27-18-8-11-21(12-9-18)31-20-6-4-3-5-7-20/h3-14,16,26H,1-2H3,(H,27,28)/b17-16-.
What are the key properties of (Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide?
(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide has a molecular weight of 415.45 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide is sourced from PubChem (CID 108849513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).