(Z)-3-(4-bromoanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide

C18H16BrN3O — CID 108857338

IUPAC(Z)-3-(4-bromoanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
SMILESCc1cccc(NC(=O)/C(C#N)=C\Nc2ccc(Br)cc2)c1C
InChIInChI=1S/C18H16BrN3O/c1-12-4-3-5-17(13(12)2)22-18(23)14(10-20)11-21-16-8-6-15(19)7-9-16/h3-9,11,21H,1-2H3,(H,22,23)/b14-11-
InChIKeyLISTYNGZOLZQOC-KAMYIIQDSA-N
MW370.25 g/mol
LogP4.52
Rot. Bonds4

About (Z)-3-(4-bromoanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide

(Z)-3-(4-bromoanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide (PubChem CID 108857338) has the molecular formula C18H16BrN3O and a molecular weight of 370.25 g/mol. Its IUPAC name is (Z)-3-(4-bromoanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-bromoanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
PubChem CID108857338
Molecular FormulaC18H16BrN3O
Molecular Weight370.25 g/mol
Exact Mass369.05
IUPAC Name(Z)-3-(4-bromoanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
SMILESCc1cccc(NC(=O)/C(C#N)=C\Nc2ccc(Br)cc2)c1C
InChIInChI=1S/C18H16BrN3O/c1-12-4-3-5-17(13(12)2)22-18(23)14(10-20)11-21-16-8-6-15(19)7-9-16/h3-9,11,21H,1-2H3,(H,22,23)/b14-11-
InChIKeyLISTYNGZOLZQOC-KAMYIIQDSA-N
XLogP4.52
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.25
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(4-tert-butylanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 108857574
4-[[(Z)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]amino]benzamide
CID 108857584
(Z)-2-cyano-3-(3,4-dichloroanilino)-N-(2,3-dimethylphenyl)prop-2-enamide
CID 108857354
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-piperidin-1-ylanilino)prop-2-enamide
CID 108857550
(Z)-2-cyano-3-(2,3-dimethylanilino)-N-(4-methylphenyl)prop-2-enamide
CID 108817279
(Z)-3-(4-bromoanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858457
(Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 108857694
(Z)-3-(4-bromoanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108859947
(Z)-3-(4-acetamidoanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide
CID 108815697
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide
CID 108857505
(Z)-3-(4-acetylanilino)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108823616
(Z)-2-cyano-3-(2,3-dimethylanilino)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857823

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-bromoanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(4-bromoanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide (CID 108857338) is (Z)-3-(4-bromoanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(4-bromoanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(4-bromoanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide is Cc1cccc(NC(=O)/C(C#N)=C\Nc2ccc(Br)cc2)c1C.
What is the InChIKey of (Z)-3-(4-bromoanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide?
The InChIKey is LISTYNGZOLZQOC-KAMYIIQDSA-N. The full InChI is InChI=1S/C18H16BrN3O/c1-12-4-3-5-17(13(12)2)22-18(23)14(10-20)11-21-16-8-6-15(19)7-9-16/h3-9,11,21H,1-2H3,(H,22,23)/b14-11-.
What are the key properties of (Z)-3-(4-bromoanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide?
(Z)-3-(4-bromoanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide has a molecular weight of 370.25 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-bromoanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 108857338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).