(Z)-3-(3-bromoanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide

C19H18BrN3O — CID 108850867

IUPAC(Z)-3-(3-bromoanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide
SMILESCCc1cccc(C)c1NC(=O)/C(C#N)=C\Nc1cccc(Br)c1
InChIInChI=1S/C19H18BrN3O/c1-3-14-7-4-6-13(2)18(14)23-19(24)15(11-21)12-22-17-9-5-8-16(20)10-17/h4-10,12,22H,3H2,1-2H3,(H,23,24)/b15-12-
InChIKeyFFKHYUCQGQKGLE-QINSGFPZSA-N
MW384.28 g/mol
LogP4.78
Rot. Bonds5

About (Z)-3-(3-bromoanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide

(Z)-3-(3-bromoanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide (PubChem CID 108850867) has the molecular formula C19H18BrN3O and a molecular weight of 384.28 g/mol. Its IUPAC name is (Z)-3-(3-bromoanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-bromoanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide
PubChem CID108850867
Molecular FormulaC19H18BrN3O
Molecular Weight384.28 g/mol
Exact Mass383.06
IUPAC Name(Z)-3-(3-bromoanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide
SMILESCCc1cccc(C)c1NC(=O)/C(C#N)=C\Nc1cccc(Br)c1
InChIInChI=1S/C19H18BrN3O/c1-3-14-7-4-6-13(2)18(14)23-19(24)15(11-21)12-22-17-9-5-8-16(20)10-17/h4-10,12,22H,3H2,1-2H3,(H,23,24)/b15-12-
InChIKeyFFKHYUCQGQKGLE-QINSGFPZSA-N
XLogP4.78
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.28
LogP ≤ 54.78
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-bromo-2-methylanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850937
methyl 3-[[(Z)-2-cyano-3-(2-ethyl-6-methylanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108850959
(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-[3-(trifluoromethyl)anilino]prop-2-enamide
CID 108850662
(Z)-3-(4-bromo-3-methylanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849446
(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850936
(Z)-2-cyano-3-[4-(dimethylamino)anilino]-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850848
(Z)-3-(3-chloroanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849262
(Z)-3-(4-butylanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850667
(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-(4-sulfamoylanilino)prop-2-enamide
CID 108850704
(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-(propylamino)prop-2-enamide
CID 108850646
(Z)-3-(3H-benzimidazol-5-ylamino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850863
(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enamide
CID 108850811

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-bromoanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(3-bromoanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide (CID 108850867) is (Z)-3-(3-bromoanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(3-bromoanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(3-bromoanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide is CCc1cccc(C)c1NC(=O)/C(C#N)=C\Nc1cccc(Br)c1.
What is the InChIKey of (Z)-3-(3-bromoanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide?
The InChIKey is FFKHYUCQGQKGLE-QINSGFPZSA-N. The full InChI is InChI=1S/C19H18BrN3O/c1-3-14-7-4-6-13(2)18(14)23-19(24)15(11-21)12-22-17-9-5-8-16(20)10-17/h4-10,12,22H,3H2,1-2H3,(H,23,24)/b15-12-.
What are the key properties of (Z)-3-(3-bromoanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide?
(Z)-3-(3-bromoanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide has a molecular weight of 384.28 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-bromoanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide is sourced from PubChem (CID 108850867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).