(Z)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide

C19H17BrN2O2 — CID 92967950

IUPAC(Z)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
SMILESCOc1ccc(Br)cc1/C=C(/C#N)C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C19H17BrN2O2/c1-13(14-6-4-3-5-7-14)22-19(23)16(12-21)10-15-11-17(20)8-9-18(15)24-2/h3-11,13H,1-2H3,(H,22,23)/b16-10-/t13-/m0/s1
InChIKeyKYPPUCLZTSEMPI-ATTDUZETSA-N
MW385.26 g/mol
LogP4.24
Rot. Bonds5

About (Z)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide

(Z)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide (PubChem CID 92967950) has the molecular formula C19H17BrN2O2 and a molecular weight of 385.26 g/mol. Its IUPAC name is (Z)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
PubChem CID92967950
Molecular FormulaC19H17BrN2O2
Molecular Weight385.26 g/mol
Exact Mass384.05
IUPAC Name(Z)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
SMILESCOc1ccc(Br)cc1/C=C(/C#N)C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C19H17BrN2O2/c1-13(14-6-4-3-5-7-14)22-19(23)16(12-21)10-15-11-17(20)8-9-18(15)24-2/h3-11,13H,1-2H3,(H,22,23)/b16-10-/t13-/m0/s1
InChIKeyKYPPUCLZTSEMPI-ATTDUZETSA-N
XLogP4.24
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.26
LogP ≤ 54.24
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-(2-methoxy-5-nitrophenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126236087
(E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 18274439
(Z)-3-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126259211
(Z)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126253612
2-[5-bromo-4-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 126248283
(Z)-3-(3-bromophenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 40600136
methyl 2-[5-bromo-4-[(Z)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]-2-methoxyphenoxy]acetate
CID 126240983
(Z)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 124660759
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7763529
(E)-3-(5-bromo-2-methoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 9336401
(Z)-3-(2-chloro-4-ethoxy-5-methoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126242737
(Z)-3-(2-chloro-5-ethoxy-4-methoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126226860

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?
The IUPAC name of (Z)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide (CID 92967950) is (Z)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide is COc1ccc(Br)cc1/C=C(/C#N)C(=O)N[C@@H](C)c1ccccc1.
What is the InChIKey of (Z)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?
The InChIKey is KYPPUCLZTSEMPI-ATTDUZETSA-N. The full InChI is InChI=1S/C19H17BrN2O2/c1-13(14-6-4-3-5-7-14)22-19(23)16(12-21)10-15-11-17(20)8-9-18(15)24-2/h3-11,13H,1-2H3,(H,22,23)/b16-10-/t13-/m0/s1.
What are the key properties of (Z)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?
(Z)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide has a molecular weight of 385.26 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 92967950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).