(Z)-3-[3-bromo-4-(diethylamino)phenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide

C22H24BrN3O — CID 126239276

IUPAC(Z)-3-[3-bromo-4-(diethylamino)phenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
SMILESCCN(CC)c1ccc(/C=C(/C#N)C(=O)N[C@@H](C)c2ccccc2)cc1Br
InChIInChI=1S/C22H24BrN3O/c1-4-26(5-2)21-12-11-17(14-20(21)23)13-19(15-24)22(27)25-16(3)18-9-7-6-8-10-18/h6-14,16H,4-5H2,1-3H3,(H,25,27)/b19-13-/t16-/m0/s1
InChIKeyJXPKDRFRDCRNRU-UEIJICEPSA-N
MW426.36 g/mol
LogP5.08
Rot. Bonds7

About (Z)-3-[3-bromo-4-(diethylamino)phenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide

(Z)-3-[3-bromo-4-(diethylamino)phenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide (PubChem CID 126239276) has the molecular formula C22H24BrN3O and a molecular weight of 426.36 g/mol. Its IUPAC name is (Z)-3-[3-bromo-4-(diethylamino)phenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-bromo-4-(diethylamino)phenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
PubChem CID126239276
Molecular FormulaC22H24BrN3O
Molecular Weight426.36 g/mol
Exact Mass425.11
IUPAC Name(Z)-3-[3-bromo-4-(diethylamino)phenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
SMILESCCN(CC)c1ccc(/C=C(/C#N)C(=O)N[C@@H](C)c2ccccc2)cc1Br
InChIInChI=1S/C22H24BrN3O/c1-4-26(5-2)21-12-11-17(14-20(21)23)13-19(15-24)22(27)25-16(3)18-9-7-6-8-10-18/h6-14,16H,4-5H2,1-3H3,(H,25,27)/b19-13-/t16-/m0/s1
InChIKeyJXPKDRFRDCRNRU-UEIJICEPSA-N
XLogP5.08
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.36
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7275658
(Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126238501
(Z)-3-(3-bromophenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 40600136
ethyl 2-[2-bromo-4-[2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]phenoxy]acetate
CID 3148485
(Z)-2-cyano-3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 99822584
2-cyano-3-(3,4-dihydroxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 6710706
(E)-2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 31057164
(E)-2-cyano-N-[(1S)-1-phenylethyl]-3-(4-phenylphenyl)prop-2-enamide
CID 2095128
(Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 99881486
(Z)-3-[3-bromo-4-(diethylamino)phenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126198831
(Z)-2-cyano-3-(3,5-dibromo-4-prop-2-ynoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126261236
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 2378066

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-bromo-4-(diethylamino)phenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?
The IUPAC name of (Z)-3-[3-bromo-4-(diethylamino)phenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide (CID 126239276) is (Z)-3-[3-bromo-4-(diethylamino)phenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-[3-bromo-4-(diethylamino)phenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?
The canonical SMILES for (Z)-3-[3-bromo-4-(diethylamino)phenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide is CCN(CC)c1ccc(/C=C(/C#N)C(=O)N[C@@H](C)c2ccccc2)cc1Br.
What is the InChIKey of (Z)-3-[3-bromo-4-(diethylamino)phenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?
The InChIKey is JXPKDRFRDCRNRU-UEIJICEPSA-N. The full InChI is InChI=1S/C22H24BrN3O/c1-4-26(5-2)21-12-11-17(14-20(21)23)13-19(15-24)22(27)25-16(3)18-9-7-6-8-10-18/h6-14,16H,4-5H2,1-3H3,(H,25,27)/b19-13-/t16-/m0/s1.
What are the key properties of (Z)-3-[3-bromo-4-(diethylamino)phenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?
(Z)-3-[3-bromo-4-(diethylamino)phenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide has a molecular weight of 426.36 g/mol, XLogP of 5.08, 7 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-(diethylamino)phenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 126239276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).