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

C19H18IN3O2 — CID 108860053

IUPAC(Z)-2-cyano-3-(4-ethoxyanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
SMILESCCOc1ccc(N/C=C(/C#N)C(=O)Nc2ccc(I)cc2C)cc1
InChIInChI=1S/C19H18IN3O2/c1-3-25-17-7-5-16(6-8-17)22-12-14(11-21)19(24)23-18-9-4-15(20)10-13(18)2/h4-10,12,22H,3H2,1-2H3,(H,23,24)/b14-12-
InChIKeyOKKBOKRDACYHAU-OWBHPGMISA-N
MW447.28 g/mol
LogP4.46
Rot. Bonds6

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

(Z)-2-cyano-3-(4-ethoxyanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide (PubChem CID 108860053) has the molecular formula C19H18IN3O2 and a molecular weight of 447.28 g/mol. Its IUPAC name is (Z)-2-cyano-3-(4-ethoxyanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(4-ethoxyanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
PubChem CID108860053
Molecular FormulaC19H18IN3O2
Molecular Weight447.28 g/mol
Exact Mass447.04
IUPAC Name(Z)-2-cyano-3-(4-ethoxyanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
SMILESCCOc1ccc(N/C=C(/C#N)C(=O)Nc2ccc(I)cc2C)cc1
InChIInChI=1S/C19H18IN3O2/c1-3-25-17-7-5-16(6-8-17)22-12-14(11-21)19(24)23-18-9-4-15(20)10-13(18)2/h4-10,12,22H,3H2,1-2H3,(H,23,24)/b14-12-
InChIKeyOKKBOKRDACYHAU-OWBHPGMISA-N
XLogP4.46
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.28
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-bromoanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108859947
(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108859945
(Z)-2-cyano-3-(4-cyanoanilino)-N-(4-ethoxyphenyl)prop-2-enamide
CID 108855612
(Z)-2-cyano-3-(2-ethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860189
methyl 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)-3-oxoprop-1-enyl]amino]acetate
CID 108860269
(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860180
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(2-hydroxy-4-methylanilino)prop-2-enamide
CID 108855756
ethyl 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]benzoate
CID 108826980
(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 108855775
(Z)-2-cyano-3-(2-cyanoethylamino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860305
(Z)-2-cyano-3-(2,3-dimethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860058
4-ethoxy-N-(4-iodo-2-methylphenyl)benzamide
CID 1350175

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(4-ethoxyanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(4-ethoxyanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide (CID 108860053) is (Z)-2-cyano-3-(4-ethoxyanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(4-ethoxyanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(4-ethoxyanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide is CCOc1ccc(N/C=C(/C#N)C(=O)Nc2ccc(I)cc2C)cc1.
What is the InChIKey of (Z)-2-cyano-3-(4-ethoxyanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide?
The InChIKey is OKKBOKRDACYHAU-OWBHPGMISA-N. The full InChI is InChI=1S/C19H18IN3O2/c1-3-25-17-7-5-16(6-8-17)22-12-14(11-21)19(24)23-18-9-4-15(20)10-13(18)2/h4-10,12,22H,3H2,1-2H3,(H,23,24)/b14-12-.
What are the key properties of (Z)-2-cyano-3-(4-ethoxyanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide?
(Z)-2-cyano-3-(4-ethoxyanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide has a molecular weight of 447.28 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(4-ethoxyanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 108860053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).