(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide

C19H17ClIN3O2 — CID 108860240

IUPAC(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide
SMILESCOc1cc(Cl)c(C)cc1N/C=C(/C#N)C(=O)Nc1ccc(I)cc1C
InChIInChI=1S/C19H17ClIN3O2/c1-11-7-17(18(26-3)8-15(11)20)23-10-13(9-22)19(25)24-16-5-4-14(21)6-12(16)2/h4-8,10,23H,1-3H3,(H,24,25)/b13-10-
InChIKeyOLAPOXYCTYHHLO-RAXLEYEMSA-N
MW481.72 g/mol
LogP5.03
Rot. Bonds5

About (Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide

(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide (PubChem CID 108860240) has the molecular formula C19H17ClIN3O2 and a molecular weight of 481.72 g/mol. Its IUPAC name is (Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide
PubChem CID108860240
Molecular FormulaC19H17ClIN3O2
Molecular Weight481.72 g/mol
Exact Mass481.01
IUPAC Name(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide
SMILESCOc1cc(Cl)c(C)cc1N/C=C(/C#N)C(=O)Nc1ccc(I)cc1C
InChIInChI=1S/C19H17ClIN3O2/c1-11-7-17(18(26-3)8-15(11)20)23-10-13(9-22)19(25)24-16-5-4-14(21)6-12(16)2/h4-8,10,23H,1-3H3,(H,24,25)/b13-10-
InChIKeyOLAPOXYCTYHHLO-RAXLEYEMSA-N
XLogP5.03
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.72
LogP ≤ 55.03
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-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108858006
(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 108821564
(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108859945
(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858750
(Z)-N-(3-acetylphenyl)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyanoprop-2-enamide
CID 108856887
(Z)-2-cyano-3-(2,3-dimethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860058
(Z)-3-(2-bromoanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860220
methyl 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)-3-oxoprop-1-enyl]amino]acetate
CID 108860269
ethyl 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]benzoate
CID 108826980
(Z)-2-cyano-3-(2-ethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860189
(Z)-2-cyano-3-(2,4-dimethoxyanilino)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857887
(Z)-3-(4-bromoanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108859947

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide (CID 108860240) is (Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide is COc1cc(Cl)c(C)cc1N/C=C(/C#N)C(=O)Nc1ccc(I)cc1C.
What is the InChIKey of (Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide?
The InChIKey is OLAPOXYCTYHHLO-RAXLEYEMSA-N. The full InChI is InChI=1S/C19H17ClIN3O2/c1-11-7-17(18(26-3)8-15(11)20)23-10-13(9-22)19(25)24-16-5-4-14(21)6-12(16)2/h4-8,10,23H,1-3H3,(H,24,25)/b13-10-.
What are the key properties of (Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide?
(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide has a molecular weight of 481.72 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 108860240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).