(Z)-2-cyano-3-(2,3-dichloroanilino)-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide

C20H19Cl2N3O — CID 108848421

IUPAC(Z)-2-cyano-3-(2,3-dichloroanilino)-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
SMILESCCc1ccc(C(C)NC(=O)/C(C#N)=C\Nc2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C20H19Cl2N3O/c1-3-14-7-9-15(10-8-14)13(2)25-20(26)16(11-23)12-24-18-6-4-5-17(21)19(18)22/h4-10,12-13,24H,3H2,1-2H3,(H,25,26)/b16-12-
InChIKeyYTWQMJDMMUHTIL-VBKFSLOCSA-N
MW388.30 g/mol
LogP5.25
Rot. Bonds6

About (Z)-2-cyano-3-(2,3-dichloroanilino)-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide

(Z)-2-cyano-3-(2,3-dichloroanilino)-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide (PubChem CID 108848421) has the molecular formula C20H19Cl2N3O and a molecular weight of 388.30 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2,3-dichloroanilino)-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2,3-dichloroanilino)-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
PubChem CID108848421
Molecular FormulaC20H19Cl2N3O
Molecular Weight388.30 g/mol
Exact Mass387.09
IUPAC Name(Z)-2-cyano-3-(2,3-dichloroanilino)-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
SMILESCCc1ccc(C(C)NC(=O)/C(C#N)=C\Nc2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C20H19Cl2N3O/c1-3-14-7-9-15(10-8-14)13(2)25-20(26)16(11-23)12-24-18-6-4-5-17(21)19(18)22/h4-10,12-13,24H,3H2,1-2H3,(H,25,26)/b16-12-
InChIKeyYTWQMJDMMUHTIL-VBKFSLOCSA-N
XLogP5.25
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.30
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-N-[1-(4-ethylphenyl)ethyl]-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enamide
CID 108848469
(Z)-3-(2-tert-butylanilino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848637
N-(2,3-dichlorophenyl)-N'-[1-(4-ethylphenyl)ethyl]oxamide
CID 108500692
(Z)-2-cyano-3-(2,3-dichloroanilino)-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108846929
(Z)-2-cyano-N-[1-(4-ethylphenyl)ethyl]-3-(3-methylanilino)prop-2-enamide
CID 108848511
(Z)-3-(3-acetylanilino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848506
(Z)-3-(2-chloroethylamino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848500
4-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoic acid
CID 108848416
butyl 2-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoate
CID 108848504
(Z)-2-cyano-3-[4-(diethylamino)anilino]-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848644
(Z)-2-cyano-N-[1-(4-ethylphenyl)ethyl]-3-[(4-methyl-1,3-thiazol-2-yl)amino]prop-2-enamide
CID 108848534
(Z)-2-cyano-3-(2,3-dichlorophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 132761154

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2,3-dichloroanilino)-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2,3-dichloroanilino)-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide (CID 108848421) is (Z)-2-cyano-3-(2,3-dichloroanilino)-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2,3-dichloroanilino)-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2,3-dichloroanilino)-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide is CCc1ccc(C(C)NC(=O)/C(C#N)=C\Nc2cccc(Cl)c2Cl)cc1.
What is the InChIKey of (Z)-2-cyano-3-(2,3-dichloroanilino)-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide?
The InChIKey is YTWQMJDMMUHTIL-VBKFSLOCSA-N. The full InChI is InChI=1S/C20H19Cl2N3O/c1-3-14-7-9-15(10-8-14)13(2)25-20(26)16(11-23)12-24-18-6-4-5-17(21)19(18)22/h4-10,12-13,24H,3H2,1-2H3,(H,25,26)/b16-12-.
What are the key properties of (Z)-2-cyano-3-(2,3-dichloroanilino)-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide?
(Z)-2-cyano-3-(2,3-dichloroanilino)-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide has a molecular weight of 388.30 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(2,3-dichloroanilino)-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 108848421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).