(Z)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)-3-(pyridin-4-ylmethylamino)prop-2-enamide

C20H22N4O — CID 108822520

IUPAC(Z)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)-3-(pyridin-4-ylmethylamino)prop-2-enamide
SMILESCc1cccc(C(C)C)c1NC(=O)/C(C#N)=C\NCc1ccncc1
InChIInChI=1S/C20H22N4O/c1-14(2)18-6-4-5-15(3)19(18)24-20(25)17(11-21)13-23-12-16-7-9-22-10-8-16/h4-10,13-14,23H,12H2,1-3H3,(H,24,25)/b17-13-
InChIKeyPYPWMPPEHDOTFC-LGMDPLHJSA-N
MW334.42 g/mol
LogP3.65
Rot. Bonds6

About (Z)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)-3-(pyridin-4-ylmethylamino)prop-2-enamide

(Z)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)-3-(pyridin-4-ylmethylamino)prop-2-enamide (PubChem CID 108822520) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)-3-(pyridin-4-ylmethylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)-3-(pyridin-4-ylmethylamino)prop-2-enamide
PubChem CID108822520
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name(Z)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)-3-(pyridin-4-ylmethylamino)prop-2-enamide
SMILESCc1cccc(C(C)C)c1NC(=O)/C(C#N)=C\NCc1ccncc1
InChIInChI=1S/C20H22N4O/c1-14(2)18-6-4-5-15(3)19(18)24-20(25)17(11-21)13-23-12-16-7-9-22-10-8-16/h4-10,13-14,23H,12H2,1-3H3,(H,24,25)/b17-13-
InChIKeyPYPWMPPEHDOTFC-LGMDPLHJSA-N
XLogP3.65
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.65
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)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822457
(Z)-2-cyano-3-[2-(diethylamino)ethylamino]-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822551
(Z)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108822483
(Z)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
CID 108822630
(Z)-3-(4-butylanilino)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822421
(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-(pyridin-3-ylmethylamino)prop-2-enamide
CID 108850692
(Z)-3-(2-chloroanilino)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822411
(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822461
(Z)-3-(2-tert-butylanilino)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822629
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(pyridin-4-ylmethylamino)prop-2-enamide
CID 108855605
(Z)-2-cyano-N-(2-methylphenyl)-3-[(4-methylphenyl)methylamino]prop-2-enamide
CID 108821400
(Z)-2-cyano-3-[(2-methylcyclohexyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822574

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)-3-(pyridin-4-ylmethylamino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)-3-(pyridin-4-ylmethylamino)prop-2-enamide (CID 108822520) is (Z)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)-3-(pyridin-4-ylmethylamino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)-3-(pyridin-4-ylmethylamino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)-3-(pyridin-4-ylmethylamino)prop-2-enamide is Cc1cccc(C(C)C)c1NC(=O)/C(C#N)=C\NCc1ccncc1.
What is the InChIKey of (Z)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)-3-(pyridin-4-ylmethylamino)prop-2-enamide?
The InChIKey is PYPWMPPEHDOTFC-LGMDPLHJSA-N. The full InChI is InChI=1S/C20H22N4O/c1-14(2)18-6-4-5-15(3)19(18)24-20(25)17(11-21)13-23-12-16-7-9-22-10-8-16/h4-10,13-14,23H,12H2,1-3H3,(H,24,25)/b17-13-.
What are the key properties of (Z)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)-3-(pyridin-4-ylmethylamino)prop-2-enamide?
(Z)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)-3-(pyridin-4-ylmethylamino)prop-2-enamide has a molecular weight of 334.42 g/mol, XLogP of 3.65, 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-(2-methyl-6-propan-2-ylphenyl)-3-(pyridin-4-ylmethylamino)prop-2-enamide is sourced from PubChem (CID 108822520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).