(E)-N-(4-bromo-2-methylphenyl)-2-cyano-3-(2-propoxyphenyl)prop-2-enamide

C20H19BrN2O2 — CID 19229123

IUPAC(E)-N-(4-bromo-2-methylphenyl)-2-cyano-3-(2-propoxyphenyl)prop-2-enamide
SMILESCCCOc1ccccc1/C=C(\C#N)C(=O)Nc1ccc(Br)cc1C
InChIInChI=1S/C20H19BrN2O2/c1-3-10-25-19-7-5-4-6-15(19)12-16(13-22)20(24)23-18-9-8-17(21)11-14(18)2/h4-9,11-12H,3,10H2,1-2H3,(H,23,24)/b16-12+
InChIKeyGTIZBFICVCSAJN-FOWTUZBSSA-N
MW399.29 g/mol
LogP5.09
Rot. Bonds6

About (E)-N-(4-bromo-2-methylphenyl)-2-cyano-3-(2-propoxyphenyl)prop-2-enamide

(E)-N-(4-bromo-2-methylphenyl)-2-cyano-3-(2-propoxyphenyl)prop-2-enamide (PubChem CID 19229123) has the molecular formula C20H19BrN2O2 and a molecular weight of 399.29 g/mol. Its IUPAC name is (E)-N-(4-bromo-2-methylphenyl)-2-cyano-3-(2-propoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-bromo-2-methylphenyl)-2-cyano-3-(2-propoxyphenyl)prop-2-enamide
PubChem CID19229123
Molecular FormulaC20H19BrN2O2
Molecular Weight399.29 g/mol
Exact Mass398.06
IUPAC Name(E)-N-(4-bromo-2-methylphenyl)-2-cyano-3-(2-propoxyphenyl)prop-2-enamide
SMILESCCCOc1ccccc1/C=C(\C#N)C(=O)Nc1ccc(Br)cc1C
InChIInChI=1S/C20H19BrN2O2/c1-3-10-25-19-7-5-4-6-15(19)12-16(13-22)20(24)23-18-9-8-17(21)11-14(18)2/h4-9,11-12H,3,10H2,1-2H3,(H,23,24)/b16-12+
InChIKeyGTIZBFICVCSAJN-FOWTUZBSSA-N
XLogP5.09
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.29
LogP ≤ 55.09
H-Bond Donors ≤ 51
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

(E)-2-cyano-N-(4-iodo-2-methylphenyl)-3-(2-propoxyphenyl)prop-2-enamide
CID 19206724
(4-bromo-2,6-dimethylphenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate
CID 19206844
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enamide
CID 7969308
(E)-2-cyano-3-(2-propoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 19206748
(E)-2-cyano-3-(3-ethoxy-2-propoxyphenyl)-N-(2-methylphenyl)prop-2-enamide
CID 7966926
(E)-3-[5-bromo-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126261845
(E)-3-[5-bromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126259125
(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 124541092
(E)-2-cyano-3-(2,4-dipropoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 40625864
(E)-2-cyano-N-(4-methyl-3-nitrophenyl)-3-(2-propoxyphenyl)prop-2-enamide
CID 19206737
(E)-3-[5-bromo-2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 6105972
(E)-2-cyano-3-(2-propoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 19206693

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-bromo-2-methylphenyl)-2-cyano-3-(2-propoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(4-bromo-2-methylphenyl)-2-cyano-3-(2-propoxyphenyl)prop-2-enamide (CID 19229123) is (E)-N-(4-bromo-2-methylphenyl)-2-cyano-3-(2-propoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-bromo-2-methylphenyl)-2-cyano-3-(2-propoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-bromo-2-methylphenyl)-2-cyano-3-(2-propoxyphenyl)prop-2-enamide is CCCOc1ccccc1/C=C(\C#N)C(=O)Nc1ccc(Br)cc1C.
What is the InChIKey of (E)-N-(4-bromo-2-methylphenyl)-2-cyano-3-(2-propoxyphenyl)prop-2-enamide?
The InChIKey is GTIZBFICVCSAJN-FOWTUZBSSA-N. The full InChI is InChI=1S/C20H19BrN2O2/c1-3-10-25-19-7-5-4-6-15(19)12-16(13-22)20(24)23-18-9-8-17(21)11-14(18)2/h4-9,11-12H,3,10H2,1-2H3,(H,23,24)/b16-12+.
What are the key properties of (E)-N-(4-bromo-2-methylphenyl)-2-cyano-3-(2-propoxyphenyl)prop-2-enamide?
(E)-N-(4-bromo-2-methylphenyl)-2-cyano-3-(2-propoxyphenyl)prop-2-enamide has a molecular weight of 399.29 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-bromo-2-methylphenyl)-2-cyano-3-(2-propoxyphenyl)prop-2-enamide is sourced from PubChem (CID 19229123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).