(Z)-2-cyano-3-(2-ethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide

C19H18IN3O — CID 108860189

IUPAC(Z)-2-cyano-3-(2-ethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
SMILESCCc1ccccc1N/C=C(/C#N)C(=O)Nc1ccc(I)cc1C
InChIInChI=1S/C19H18IN3O/c1-3-14-6-4-5-7-18(14)22-12-15(11-21)19(24)23-17-9-8-16(20)10-13(17)2/h4-10,12,22H,3H2,1-2H3,(H,23,24)/b15-12-
InChIKeyJCGQTZODKLTNMS-QINSGFPZSA-N
MW431.28 g/mol
LogP4.62
Rot. Bonds5

About (Z)-2-cyano-3-(2-ethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide

(Z)-2-cyano-3-(2-ethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide (PubChem CID 108860189) has the molecular formula C19H18IN3O and a molecular weight of 431.28 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2-ethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2-ethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
PubChem CID108860189
Molecular FormulaC19H18IN3O
Molecular Weight431.28 g/mol
Exact Mass431.05
IUPAC Name(Z)-2-cyano-3-(2-ethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
SMILESCCc1ccccc1N/C=C(/C#N)C(=O)Nc1ccc(I)cc1C
InChIInChI=1S/C19H18IN3O/c1-3-14-6-4-5-7-18(14)22-12-15(11-21)19(24)23-17-9-8-16(20)10-13(17)2/h4-10,12,22H,3H2,1-2H3,(H,23,24)/b15-12-
InChIKeyJCGQTZODKLTNMS-QINSGFPZSA-N
XLogP4.62
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.28
LogP ≤ 54.62
H-Bond Donors ≤ 52
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)-3-(2-bromoanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860220
(Z)-2-cyano-3-(2,3-dimethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860058
(Z)-2-cyano-N-(2-cyanophenyl)-3-(4-iodo-2-methylanilino)prop-2-enamide
CID 108826607
ethyl 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]benzoate
CID 108826980
(Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-[2-(2-methylphenyl)ethylamino]prop-2-enamide
CID 108860282
(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860210
(Z)-N-(2-chlorophenyl)-2-cyano-3-(2-ethylanilino)prop-2-enamide
CID 108824495
(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-(2-ethylanilino)prop-2-enamide
CID 108828959
(Z)-2-cyano-3-(4-ethoxyanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860053
(Z)-2-cyano-3-(2-cyanoethylamino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860305
(Z)-3-(4-bromoanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108859947
(Z)-2-cyano-3-(4-iodo-2-methylanilino)-N-propylprop-2-enamide
CID 108820269

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2-ethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2-ethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide (CID 108860189) is (Z)-2-cyano-3-(2-ethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2-ethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2-ethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide is CCc1ccccc1N/C=C(/C#N)C(=O)Nc1ccc(I)cc1C.
What is the InChIKey of (Z)-2-cyano-3-(2-ethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide?
The InChIKey is JCGQTZODKLTNMS-QINSGFPZSA-N. The full InChI is InChI=1S/C19H18IN3O/c1-3-14-6-4-5-7-18(14)22-12-15(11-21)19(24)23-17-9-8-16(20)10-13(17)2/h4-10,12,22H,3H2,1-2H3,(H,23,24)/b15-12-.
What are the key properties of (Z)-2-cyano-3-(2-ethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide?
(Z)-2-cyano-3-(2-ethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide has a molecular weight of 431.28 g/mol, XLogP of 4.62, 5 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-ethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 108860189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).