(Z)-2-cyano-3-[3-(dimethylamino)anilino]-N-(4-propan-2-ylphenyl)prop-2-enamide

C21H24N4O — CID 108820750

IUPAC(Z)-2-cyano-3-[3-(dimethylamino)anilino]-N-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(NC(=O)/C(C#N)=C\Nc2cccc(N(C)C)c2)cc1
InChIInChI=1S/C21H24N4O/c1-15(2)16-8-10-18(11-9-16)24-21(26)17(13-22)14-23-19-6-5-7-20(12-19)25(3)4/h5-12,14-15,23H,1-4H3,(H,24,26)/b17-14-
InChIKeyXFZFLVKCOUTPGW-VKAVYKQESA-N
MW348.45 g/mol
LogP4.33
Rot. Bonds6

About (Z)-2-cyano-3-[3-(dimethylamino)anilino]-N-(4-propan-2-ylphenyl)prop-2-enamide

(Z)-2-cyano-3-[3-(dimethylamino)anilino]-N-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 108820750) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3-(dimethylamino)anilino]-N-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[3-(dimethylamino)anilino]-N-(4-propan-2-ylphenyl)prop-2-enamide
PubChem CID108820750
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name(Z)-2-cyano-3-[3-(dimethylamino)anilino]-N-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(NC(=O)/C(C#N)=C\Nc2cccc(N(C)C)c2)cc1
InChIInChI=1S/C21H24N4O/c1-15(2)16-8-10-18(11-9-16)24-21(26)17(13-22)14-23-19-6-5-7-20(12-19)25(3)4/h5-12,14-15,23H,1-4H3,(H,24,26)/b17-14-
InChIKeyXFZFLVKCOUTPGW-VKAVYKQESA-N
XLogP4.33
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 54.33
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-[4-(dimethylamino)anilino]-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820737
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108827247
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(dimethylamino)anilino]prop-2-enamide
CID 108847131
(Z)-2-cyano-N-(3-nitrophenyl)-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108853248
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108849155
(Z)-2-cyano-N-(4-propan-2-ylphenyl)-3-(pyridin-2-ylamino)prop-2-enamide
CID 108820717
(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108828729
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108818841
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[4-(dimethylamino)anilino]prop-2-enamide
CID 108821856
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108849901
(E)-2-cyano-N,3-bis(4-propan-2-ylphenyl)prop-2-enamide
CID 730579
(Z)-3-(3-chloroanilino)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 46920705

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[3-(dimethylamino)anilino]-N-(4-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[3-(dimethylamino)anilino]-N-(4-propan-2-ylphenyl)prop-2-enamide (CID 108820750) is (Z)-2-cyano-3-[3-(dimethylamino)anilino]-N-(4-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[3-(dimethylamino)anilino]-N-(4-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[3-(dimethylamino)anilino]-N-(4-propan-2-ylphenyl)prop-2-enamide is CC(C)c1ccc(NC(=O)/C(C#N)=C\Nc2cccc(N(C)C)c2)cc1.
What is the InChIKey of (Z)-2-cyano-3-[3-(dimethylamino)anilino]-N-(4-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is XFZFLVKCOUTPGW-VKAVYKQESA-N. The full InChI is InChI=1S/C21H24N4O/c1-15(2)16-8-10-18(11-9-16)24-21(26)17(13-22)14-23-19-6-5-7-20(12-19)25(3)4/h5-12,14-15,23H,1-4H3,(H,24,26)/b17-14-.
What are the key properties of (Z)-2-cyano-3-[3-(dimethylamino)anilino]-N-(4-propan-2-ylphenyl)prop-2-enamide?
(Z)-2-cyano-3-[3-(dimethylamino)anilino]-N-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 348.45 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[3-(dimethylamino)anilino]-N-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 108820750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).