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

C17H14BrN3O — CID 108858457

IUPAC(Z)-3-(4-bromoanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
SMILESCc1cccc(NC(=O)/C(C#N)=C\Nc2ccc(Br)cc2)c1
InChIInChI=1S/C17H14BrN3O/c1-12-3-2-4-16(9-12)21-17(22)13(10-19)11-20-15-7-5-14(18)6-8-15/h2-9,11,20H,1H3,(H,21,22)/b13-11-
InChIKeyHTECXVPGEHHPEC-QBFSEMIESA-N
MW356.22 g/mol
LogP4.22
Rot. Bonds4

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

(Z)-3-(4-bromoanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide (PubChem CID 108858457) has the molecular formula C17H14BrN3O and a molecular weight of 356.22 g/mol. Its IUPAC name is (Z)-3-(4-bromoanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-bromoanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
PubChem CID108858457
Molecular FormulaC17H14BrN3O
Molecular Weight356.22 g/mol
Exact Mass355.03
IUPAC Name(Z)-3-(4-bromoanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
SMILESCc1cccc(NC(=O)/C(C#N)=C\Nc2ccc(Br)cc2)c1
InChIInChI=1S/C17H14BrN3O/c1-12-3-2-4-16(9-12)21-17(22)13(10-19)11-20-15-7-5-14(18)6-8-15/h2-9,11,20H,1H3,(H,21,22)/b13-11-
InChIKeyHTECXVPGEHHPEC-QBFSEMIESA-N
XLogP4.22
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 54.22
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-(3-methylphenyl)prop-2-enamide
CID 108858758
(Z)-3-(3-chloro-4-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858474
(Z)-3-(4-butylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858490
(Z)-3-(4-acetamidoanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide
CID 108815697
(Z)-N-(4-bromophenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108815952
(Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858790
(Z)-3-(4-bromoanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 108857338
(Z)-3-(4-bromo-3-methylanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide
CID 108815980
(Z)-2-cyano-3-(3,4-diethoxyanilino)-N-(3-methylphenyl)prop-2-enamide
CID 108858599
(Z)-2-cyano-N-(3-methylphenyl)-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108858673
(Z)-3-(4-acetamidoanilino)-N-(3-acetylphenyl)-2-cyanoprop-2-enamide
CID 108856600
(Z)-3-(4-bromoanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 108828353

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-bromoanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(4-bromoanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide (CID 108858457) is (Z)-3-(4-bromoanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(4-bromoanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(4-bromoanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide is Cc1cccc(NC(=O)/C(C#N)=C\Nc2ccc(Br)cc2)c1.
What is the InChIKey of (Z)-3-(4-bromoanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide?
The InChIKey is HTECXVPGEHHPEC-QBFSEMIESA-N. The full InChI is InChI=1S/C17H14BrN3O/c1-12-3-2-4-16(9-12)21-17(22)13(10-19)11-20-15-7-5-14(18)6-8-15/h2-9,11,20H,1H3,(H,21,22)/b13-11-.
What are the key properties of (Z)-3-(4-bromoanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide?
(Z)-3-(4-bromoanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide has a molecular weight of 356.22 g/mol, XLogP of 4.22, 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-(3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 108858457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).