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

C19H18IN3O — CID 108860058

IUPAC(Z)-2-cyano-3-(2,3-dimethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
SMILESCc1cc(I)ccc1NC(=O)/C(C#N)=C\Nc1cccc(C)c1C
InChIInChI=1S/C19H18IN3O/c1-12-5-4-6-18(14(12)3)22-11-15(10-21)19(24)23-17-8-7-16(20)9-13(17)2/h4-9,11,22H,1-3H3,(H,23,24)/b15-11-
InChIKeyCJGLUVKDQWCQSU-PTNGSMBKSA-N
MW431.28 g/mol
LogP4.67
Rot. Bonds4

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

(Z)-2-cyano-3-(2,3-dimethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide (PubChem CID 108860058) has the molecular formula C19H18IN3O and a molecular weight of 431.28 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2,3-dimethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2,3-dimethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
PubChem CID108860058
Molecular FormulaC19H18IN3O
Molecular Weight431.28 g/mol
Exact Mass431.05
IUPAC Name(Z)-2-cyano-3-(2,3-dimethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
SMILESCc1cc(I)ccc1NC(=O)/C(C#N)=C\Nc1cccc(C)c1C
InChIInChI=1S/C19H18IN3O/c1-12-5-4-6-18(14(12)3)22-11-15(10-21)19(24)23-17-8-7-16(20)9-13(17)2/h4-9,11,22H,1-3H3,(H,23,24)/b15-11-
InChIKeyCJGLUVKDQWCQSU-PTNGSMBKSA-N
XLogP4.67
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.28
LogP ≤ 54.67
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)-2-cyano-3-(2,3-dimethylanilino)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857823
(Z)-3-(2-bromoanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860220
(Z)-2-cyano-3-(2-ethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860189
(Z)-2-cyano-N-(2-cyanophenyl)-3-(4-iodo-2-methylanilino)prop-2-enamide
CID 108826607
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,3-dimethylanilino)prop-2-enamide
CID 108850000
(Z)-3-(4-bromoanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108859947
(Z)-2-cyano-3-(2,3-dimethylanilino)-N-(4-methylphenyl)prop-2-enamide
CID 108817279
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-N-(2,3-dimethylphenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide
CID 108857505
(Z)-2-cyano-3-(2-cyanoethylamino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860305
(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860240

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2,3-dimethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2,3-dimethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide (CID 108860058) is (Z)-2-cyano-3-(2,3-dimethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2,3-dimethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2,3-dimethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide is Cc1cc(I)ccc1NC(=O)/C(C#N)=C\Nc1cccc(C)c1C.
What is the InChIKey of (Z)-2-cyano-3-(2,3-dimethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide?
The InChIKey is CJGLUVKDQWCQSU-PTNGSMBKSA-N. The full InChI is InChI=1S/C19H18IN3O/c1-12-5-4-6-18(14(12)3)22-11-15(10-21)19(24)23-17-8-7-16(20)9-13(17)2/h4-9,11,22H,1-3H3,(H,23,24)/b15-11-.
What are the key properties of (Z)-2-cyano-3-(2,3-dimethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide?
(Z)-2-cyano-3-(2,3-dimethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide has a molecular weight of 431.28 g/mol, XLogP of 4.67, 4 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-dimethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 108860058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).