(Z)-2-cyano-N-(4-phenoxyphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide

C25H23N3O2 — CID 108849610

IUPAC(Z)-2-cyano-N-(4-phenoxyphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide
SMILESCc1cc(C)c(N/C=C(/C#N)C(=O)Nc2ccc(Oc3ccccc3)cc2)c(C)c1
InChIInChI=1S/C25H23N3O2/c1-17-13-18(2)24(19(3)14-17)27-16-20(15-26)25(29)28-21-9-11-23(12-10-21)30-22-7-5-4-6-8-22/h4-14,16,27H,1-3H3,(H,28,29)/b20-16-
InChIKeyLKYVGVDGBYEGIB-SILNSSARSA-N
MW397.48 g/mol
LogP5.86
Rot. Bonds6

About (Z)-2-cyano-N-(4-phenoxyphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide

(Z)-2-cyano-N-(4-phenoxyphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide (PubChem CID 108849610) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is (Z)-2-cyano-N-(4-phenoxyphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(4-phenoxyphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide
PubChem CID108849610
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC Name(Z)-2-cyano-N-(4-phenoxyphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide
SMILESCc1cc(C)c(N/C=C(/C#N)C(=O)Nc2ccc(Oc3ccccc3)cc2)c(C)c1
InChIInChI=1S/C25H23N3O2/c1-17-13-18(2)24(19(3)14-17)27-16-20(15-26)25(29)28-21-9-11-23(12-10-21)30-22-7-5-4-6-8-22/h4-14,16,27H,1-3H3,(H,28,29)/b20-16-
InChIKeyLKYVGVDGBYEGIB-SILNSSARSA-N
XLogP5.86
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.48
LogP ≤ 55.86
H-Bond Donors ≤ 52
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'}

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Related Compounds

(Z)-2-cyano-3-(2,6-dimethylanilino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849808
(Z)-2-cyano-N-(4-methylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108817262
(Z)-2-cyano-3-(4-phenoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849606
(Z)-3-(2-chloro-4,6-dimethylanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 108828632
(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)-2-cyano-3-(3,4-dimethoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849513
(Z)-3-(3-acetylanilino)-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849625
(Z)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849707
(Z)-2-cyano-3-(3-fluoroanilino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849791
(Z)-2-cyano-3-(2-fluoroanilino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849665
(Z)-2-cyano-N-(2-cyanophenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108826583

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(4-phenoxyphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(4-phenoxyphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide (CID 108849610) is (Z)-2-cyano-N-(4-phenoxyphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(4-phenoxyphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(4-phenoxyphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide is Cc1cc(C)c(N/C=C(/C#N)C(=O)Nc2ccc(Oc3ccccc3)cc2)c(C)c1.
What is the InChIKey of (Z)-2-cyano-N-(4-phenoxyphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide?
The InChIKey is LKYVGVDGBYEGIB-SILNSSARSA-N. The full InChI is InChI=1S/C25H23N3O2/c1-17-13-18(2)24(19(3)14-17)27-16-20(15-26)25(29)28-21-9-11-23(12-10-21)30-22-7-5-4-6-8-22/h4-14,16,27H,1-3H3,(H,28,29)/b20-16-.
What are the key properties of (Z)-2-cyano-N-(4-phenoxyphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide?
(Z)-2-cyano-N-(4-phenoxyphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide has a molecular weight of 397.48 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(4-phenoxyphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide is sourced from PubChem (CID 108849610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).