(Z)-3-(3-bromo-4-methoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide

C19H17BrN2O2 — CID 19183866

IUPAC(Z)-3-(3-bromo-4-methoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
SMILESCOc1ccc(/C=C(/C#N)C(=O)NCCc2ccccc2)cc1Br
InChIInChI=1S/C19H17BrN2O2/c1-24-18-8-7-15(12-17(18)20)11-16(13-21)19(23)22-10-9-14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3,(H,22,23)/b16-11-
InChIKeyXWULQDQFAMIXHS-WJDWOHSUSA-N
MW385.26 g/mol
LogP3.72
Rot. Bonds6

About (Z)-3-(3-bromo-4-methoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide

(Z)-3-(3-bromo-4-methoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide (PubChem CID 19183866) has the molecular formula C19H17BrN2O2 and a molecular weight of 385.26 g/mol. Its IUPAC name is (Z)-3-(3-bromo-4-methoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-bromo-4-methoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
PubChem CID19183866
Molecular FormulaC19H17BrN2O2
Molecular Weight385.26 g/mol
Exact Mass384.05
IUPAC Name(Z)-3-(3-bromo-4-methoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
SMILESCOc1ccc(/C=C(/C#N)C(=O)NCCc2ccccc2)cc1Br
InChIInChI=1S/C19H17BrN2O2/c1-24-18-8-7-15(12-17(18)20)11-16(13-21)19(23)22-10-9-14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3,(H,22,23)/b16-11-
InChIKeyXWULQDQFAMIXHS-WJDWOHSUSA-N
XLogP3.72
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.26
LogP ≤ 53.72
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

(Z)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183882
(Z)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183894
(Z)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 60593922
(Z)-3-[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126227891
(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126240476
(Z)-2-cyano-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2-phenylethyl)prop-2-enamide
CID 19183896
methyl 4-[2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]benzoate
CID 2892674
3-(3-bromo-4-methoxyphenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 3561943
4-[[2-bromo-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]methyl]benzoic acid
CID 126227665
(Z)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126236058
2-cyano-3-(3-ethoxy-4-propoxyphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 5224430
(Z)-2-cyano-3-(3,4-dichlorophenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183864

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-bromo-4-methoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide?
The IUPAC name of (Z)-3-(3-bromo-4-methoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide (CID 19183866) is (Z)-3-(3-bromo-4-methoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(3-bromo-4-methoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(3-bromo-4-methoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide is COc1ccc(/C=C(/C#N)C(=O)NCCc2ccccc2)cc1Br.
What is the InChIKey of (Z)-3-(3-bromo-4-methoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide?
The InChIKey is XWULQDQFAMIXHS-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H17BrN2O2/c1-24-18-8-7-15(12-17(18)20)11-16(13-21)19(23)22-10-9-14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3,(H,22,23)/b16-11-.
What are the key properties of (Z)-3-(3-bromo-4-methoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide?
(Z)-3-(3-bromo-4-methoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide has a molecular weight of 385.26 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-bromo-4-methoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide is sourced from PubChem (CID 19183866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).