(Z)-3-(4-acetamidoanilino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide

C21H22N4O3 — CID 108847285

IUPAC(Z)-3-(4-acetamidoanilino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(C(C)NC(=O)/C(C#N)=C\Nc2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C21H22N4O3/c1-14(16-4-10-20(28-3)11-5-16)24-21(27)17(12-22)13-23-18-6-8-19(9-7-18)25-15(2)26/h4-11,13-14,23H,1-3H3,(H,24,27)(H,25,26)/b17-13-
InChIKeyKRRXPRHHNLBFBQ-LGMDPLHJSA-N
MW378.43 g/mol
LogP3.35
Rot. Bonds7

About (Z)-3-(4-acetamidoanilino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide

(Z)-3-(4-acetamidoanilino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide (PubChem CID 108847285) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is (Z)-3-(4-acetamidoanilino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-acetamidoanilino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
PubChem CID108847285
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name(Z)-3-(4-acetamidoanilino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(C(C)NC(=O)/C(C#N)=C\Nc2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C21H22N4O3/c1-14(16-4-10-20(28-3)11-5-16)24-21(27)17(12-22)13-23-18-6-8-19(9-7-18)25-15(2)26/h4-11,13-14,23H,1-3H3,(H,24,27)(H,25,26)/b17-13-
InChIKeyKRRXPRHHNLBFBQ-LGMDPLHJSA-N
XLogP3.35
TPSA103.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.35
H-Bond Donors ≤ 53
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

ethyl 4-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoate
CID 108847299
(Z)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]-3-(4-piperidin-1-ylanilino)prop-2-enamide
CID 108847489
(Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847551
(Z)-2-cyano-3-(ethylamino)-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847432
(Z)-3-(2-bromoanilino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847552
(Z)-3-(4-acetamidoanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848777
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enamide
CID 108827319
(Z)-2-cyano-3-(4-hydroxyanilino)-N-(4-methoxyphenyl)prop-2-enamide
CID 108828384
(Z)-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847536
(Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847369
(Z)-3-(4-bromoanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 108828353
(Z)-2-cyano-3-(1-hydroxybutan-2-ylamino)-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847476

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-acetamidoanilino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of (Z)-3-(4-acetamidoanilino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide (CID 108847285) is (Z)-3-(4-acetamidoanilino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(4-acetamidoanilino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(4-acetamidoanilino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide is COc1ccc(C(C)NC(=O)/C(C#N)=C\Nc2ccc(NC(C)=O)cc2)cc1.
What is the InChIKey of (Z)-3-(4-acetamidoanilino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide?
The InChIKey is KRRXPRHHNLBFBQ-LGMDPLHJSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-14(16-4-10-20(28-3)11-5-16)24-21(27)17(12-22)13-23-18-6-8-19(9-7-18)25-15(2)26/h4-11,13-14,23H,1-3H3,(H,24,27)(H,25,26)/b17-13-.
What are the key properties of (Z)-3-(4-acetamidoanilino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide?
(Z)-3-(4-acetamidoanilino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide has a molecular weight of 378.43 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-acetamidoanilino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 108847285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).