(Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide

C20H20ClN3O2 — CID 108847369

IUPAC(Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(C(C)NC(=O)/C(C#N)=C\Nc2cc(Cl)ccc2C)cc1
InChIInChI=1S/C20H20ClN3O2/c1-13-4-7-17(21)10-19(13)23-12-16(11-22)20(25)24-14(2)15-5-8-18(26-3)9-6-15/h4-10,12,14,23H,1-3H3,(H,24,25)/b16-12-
InChIKeyPWNQIXQXOZJUPG-VBKFSLOCSA-N
MW369.85 g/mol
LogP4.35
Rot. Bonds6

About (Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide

(Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide (PubChem CID 108847369) has the molecular formula C20H20ClN3O2 and a molecular weight of 369.85 g/mol. Its IUPAC name is (Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
PubChem CID108847369
Molecular FormulaC20H20ClN3O2
Molecular Weight369.85 g/mol
Exact Mass369.12
IUPAC Name(Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(C(C)NC(=O)/C(C#N)=C\Nc2cc(Cl)ccc2C)cc1
InChIInChI=1S/C20H20ClN3O2/c1-13-4-7-17(21)10-19(13)23-12-16(11-22)20(25)24-14(2)15-5-8-18(26-3)9-6-15/h4-10,12,14,23H,1-3H3,(H,24,25)/b16-12-
InChIKeyPWNQIXQXOZJUPG-VBKFSLOCSA-N
XLogP4.35
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 54.35
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-(5-chloro-2-methoxyanilino)-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 108839904
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enamide
CID 108825455
(Z)-3-(2-bromoanilino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847552
(Z)-2-cyano-3-(ethylamino)-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847432
(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enamide
CID 108828801
(Z)-3-(4-acetamidoanilino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847285
(Z)-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847536
N-(4-chloro-2-methylphenyl)-N'-[1-(4-methoxyphenyl)ethyl]oxamide
CID 108510319
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]prop-2-enamide
CID 108849972
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108849901
4-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]butanoic acid
CID 108847358
(Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847551

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of (Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide (CID 108847369) is (Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide is COc1ccc(C(C)NC(=O)/C(C#N)=C\Nc2cc(Cl)ccc2C)cc1.
What is the InChIKey of (Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide?
The InChIKey is PWNQIXQXOZJUPG-VBKFSLOCSA-N. The full InChI is InChI=1S/C20H20ClN3O2/c1-13-4-7-17(21)10-19(13)23-12-16(11-22)20(25)24-14(2)15-5-8-18(26-3)9-6-15/h4-10,12,14,23H,1-3H3,(H,24,25)/b16-12-.
What are the key properties of (Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide?
(Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide has a molecular weight of 369.85 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 108847369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).