(E)-N-benzhydryl-3-(3-bromo-2-pyridinyl)-2-cyanoprop-2-enamide

C22H16BrN3O — CID 67217048

IUPAC(E)-N-benzhydryl-3-(3-bromo-2-pyridinyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1ncccc1Br)C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H16BrN3O/c23-19-12-7-13-25-20(19)14-18(15-24)22(27)26-21(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-14,21H,(H,26,27)/b18-14+
InChIKeyWRGOVBLBHLKDPZ-NBVRZTHBSA-N
MW418.29 g/mol
LogP4.66
Rot. Bonds5

About (E)-N-benzhydryl-3-(3-bromo-2-pyridinyl)-2-cyanoprop-2-enamide

(E)-N-benzhydryl-3-(3-bromo-2-pyridinyl)-2-cyanoprop-2-enamide (PubChem CID 67217048) has the molecular formula C22H16BrN3O and a molecular weight of 418.29 g/mol. Its IUPAC name is (E)-N-benzhydryl-3-(3-bromo-2-pyridinyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzhydryl-3-(3-bromo-2-pyridinyl)-2-cyanoprop-2-enamide
PubChem CID67217048
Molecular FormulaC22H16BrN3O
Molecular Weight418.29 g/mol
Exact Mass417.05
IUPAC Name(E)-N-benzhydryl-3-(3-bromo-2-pyridinyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1ncccc1Br)C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H16BrN3O/c23-19-12-7-13-25-20(19)14-18(15-24)22(27)26-21(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-14,21H,(H,26,27)/b18-14+
InChIKeyWRGOVBLBHLKDPZ-NBVRZTHBSA-N
XLogP4.66
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 54.66
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)-3-(2-bromo-3-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 24769525
(Z)-N-benzhydryl-3-[(2-bromophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108840575
3-(3-bromo-4-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 66990234
2-cyano-3-(2-fluoro-3-pyridinyl)-N-(1-phenylethyl)prop-2-enamide
CID 66990675
(Z)-N-benzhydryl-2-cyano-3-piperidin-1-ylprop-2-enamide
CID 108840370
(Z)-N-benzhydryl-3-[(4-bromophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108840581
(Z)-3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7275658
2-cyano-N-[(S)-cyclopropyl(phenyl)methyl]-3-(2-fluoro-3-pyridinyl)prop-2-enamide
CID 66989580
(E)-2-cyano-N-[(1R)-1-phenylethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 166512978
(Z)-N-benzhydryl-2-cyano-3-(2-phenylethylamino)prop-2-enamide
CID 108840297
(Z)-N-benzhydryl-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enamide
CID 108840497
(Z)-N-benzhydryl-2-cyano-3-(2-ethylanilino)prop-2-enamide
CID 108840489

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzhydryl-3-(3-bromo-2-pyridinyl)-2-cyanoprop-2-enamide?
The IUPAC name of (E)-N-benzhydryl-3-(3-bromo-2-pyridinyl)-2-cyanoprop-2-enamide (CID 67217048) is (E)-N-benzhydryl-3-(3-bromo-2-pyridinyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-N-benzhydryl-3-(3-bromo-2-pyridinyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-N-benzhydryl-3-(3-bromo-2-pyridinyl)-2-cyanoprop-2-enamide is N#C/C(=C\c1ncccc1Br)C(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-N-benzhydryl-3-(3-bromo-2-pyridinyl)-2-cyanoprop-2-enamide?
The InChIKey is WRGOVBLBHLKDPZ-NBVRZTHBSA-N. The full InChI is InChI=1S/C22H16BrN3O/c23-19-12-7-13-25-20(19)14-18(15-24)22(27)26-21(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-14,21H,(H,26,27)/b18-14+.
What are the key properties of (E)-N-benzhydryl-3-(3-bromo-2-pyridinyl)-2-cyanoprop-2-enamide?
(E)-N-benzhydryl-3-(3-bromo-2-pyridinyl)-2-cyanoprop-2-enamide has a molecular weight of 418.29 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzhydryl-3-(3-bromo-2-pyridinyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 67217048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).