(Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide

C20H20IN3O — CID 108860116

IUPAC(Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide
SMILESCCN(/C=C(/C#N)C(=O)Nc1ccc(I)cc1C)Cc1ccccc1
InChIInChI=1S/C20H20IN3O/c1-3-24(13-16-7-5-4-6-8-16)14-17(12-22)20(25)23-19-10-9-18(21)11-15(19)2/h4-11,14H,3,13H2,1-2H3,(H,23,25)/b17-14-
InChIKeyUJSMJUMXQZMYIW-VKAVYKQESA-N
MW445.30 g/mol
LogP4.47
Rot. Bonds6

About (Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide

(Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide (PubChem CID 108860116) has the molecular formula C20H20IN3O and a molecular weight of 445.30 g/mol. Its IUPAC name is (Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide
PubChem CID108860116
Molecular FormulaC20H20IN3O
Molecular Weight445.30 g/mol
Exact Mass445.07
IUPAC Name(Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide
SMILESCCN(/C=C(/C#N)C(=O)Nc1ccc(I)cc1C)Cc1ccccc1
InChIInChI=1S/C20H20IN3O/c1-3-24(13-16-7-5-4-6-8-16)14-17(12-22)20(25)23-19-10-9-18(21)11-15(19)2/h4-11,14H,3,13H2,1-2H3,(H,23,25)/b17-14-
InChIKeyUJSMJUMXQZMYIW-VKAVYKQESA-N
XLogP4.47
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.30
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-(dibenzylamino)-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843352
(Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 108857509
(Z)-3-[benzyl(ethyl)amino]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 108824422
(Z)-N-(4-amino-2-chlorophenyl)-3-[benzyl(ethyl)amino]-2-cyanoprop-2-enamide
CID 108859545
(Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 108825168
(Z)-N-(4-aminophenyl)-3-[benzyl(ethyl)amino]-2-cyanoprop-2-enamide
CID 108818084
(Z)-2-cyano-3-(2-ethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860189
(Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820694
(Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849686
N'-benzyl-N-(4-iodo-2-methylphenyl)-N'-methyloxamide
CID 108516339
(Z)-N-benzyl-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enamide
CID 108842196
(Z)-2-cyano-3-(dibenzylamino)-N-(2,4-dichlorophenyl)prop-2-enamide
CID 108828890

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide (CID 108860116) is (Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide is CCN(/C=C(/C#N)C(=O)Nc1ccc(I)cc1C)Cc1ccccc1.
What is the InChIKey of (Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide?
The InChIKey is UJSMJUMXQZMYIW-VKAVYKQESA-N. The full InChI is InChI=1S/C20H20IN3O/c1-3-24(13-16-7-5-4-6-8-16)14-17(12-22)20(25)23-19-10-9-18(21)11-15(19)2/h4-11,14H,3,13H2,1-2H3,(H,23,25)/b17-14-.
What are the key properties of (Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide?
(Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide has a molecular weight of 445.30 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 108860116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).