(Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide

C18H16BrN3O — CID 108858758

IUPAC(Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
SMILESCc1cccc(NC(=O)/C(C#N)=C\Nc2ccc(Br)cc2C)c1
InChIInChI=1S/C18H16BrN3O/c1-12-4-3-5-16(8-12)22-18(23)14(10-20)11-21-17-7-6-15(19)9-13(17)2/h3-9,11,21H,1-2H3,(H,22,23)/b14-11-
InChIKeyBQOXXIQGRLMMTP-KAMYIIQDSA-N
MW370.25 g/mol
LogP4.52
Rot. Bonds4

About (Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide

(Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide (PubChem CID 108858758) has the molecular formula C18H16BrN3O and a molecular weight of 370.25 g/mol. Its IUPAC name is (Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
PubChem CID108858758
Molecular FormulaC18H16BrN3O
Molecular Weight370.25 g/mol
Exact Mass369.05
IUPAC Name(Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
SMILESCc1cccc(NC(=O)/C(C#N)=C\Nc2ccc(Br)cc2C)c1
InChIInChI=1S/C18H16BrN3O/c1-12-4-3-5-16(8-12)22-18(23)14(10-20)11-21-17-7-6-15(19)9-13(17)2/h3-9,11,21H,1-2H3,(H,22,23)/b14-11-
InChIKeyBQOXXIQGRLMMTP-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-bromoanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858457
4-[[(Z)-3-(4-bromo-2-methylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819335
(Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858549
(Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850937
(Z)-2-cyano-3-(2,4-dimethylanilino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826228
(Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858790
(Z)-2-cyano-N-(3-methylphenyl)-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108858673
(Z)-3-(4-chloro-2-methylanilino)-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide
CID 108816973
(Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823064
(Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858598
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2,4-dimethylanilino)prop-2-enamide
CID 108821755
(Z)-2-cyano-3-(2,5-dimethylanilino)-N-(3-hydroxyphenyl)prop-2-enamide
CID 108817050

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide (CID 108858758) is (Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide is Cc1cccc(NC(=O)/C(C#N)=C\Nc2ccc(Br)cc2C)c1.
What is the InChIKey of (Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide?
The InChIKey is BQOXXIQGRLMMTP-KAMYIIQDSA-N. The full InChI is InChI=1S/C18H16BrN3O/c1-12-4-3-5-16(8-12)22-18(23)14(10-20)11-21-17-7-6-15(19)9-13(17)2/h3-9,11,21H,1-2H3,(H,22,23)/b14-11-.
What are the key properties of (Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide?
(Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-(3-methylphenyl)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-bromo-2-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 108858758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).