N-[3-[2-[4-(3-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide

C22H21BrN2O2 — CID 166421536

IUPACN-[3-[2-[4-(3-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CC(=O)N2CC=C(c3cccc(Br)c3)CC2)c1
InChIInChI=1S/C22H21BrN2O2/c1-2-21(26)24-20-8-3-5-16(13-20)14-22(27)25-11-9-17(10-12-25)18-6-4-7-19(23)15-18/h2-9,13,15H,1,10-12,14H2,(H,24,26)
InChIKeyXRJDKHGYKSFTND-UHFFFAOYSA-N
MW425.33 g/mol
LogP4.43
Rot. Bonds5

About N-[3-[2-[4-(3-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide

N-[3-[2-[4-(3-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide (PubChem CID 166421536) has the molecular formula C22H21BrN2O2 and a molecular weight of 425.33 g/mol. Its IUPAC name is N-[3-[2-[4-(3-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[4-(3-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide
PubChem CID166421536
Molecular FormulaC22H21BrN2O2
Molecular Weight425.33 g/mol
Exact Mass424.08
IUPAC NameN-[3-[2-[4-(3-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CC(=O)N2CC=C(c3cccc(Br)c3)CC2)c1
InChIInChI=1S/C22H21BrN2O2/c1-2-21(26)24-20-8-3-5-16(13-20)14-22(27)25-11-9-17(10-12-25)18-6-4-7-19(23)15-18/h2-9,13,15H,1,10-12,14H2,(H,24,26)
InChIKeyXRJDKHGYKSFTND-UHFFFAOYSA-N
XLogP4.43
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.33
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-(3-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4-hydroxyphenyl]prop-2-enamide
CID 166412526
2-(3-methoxyphenyl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 38167963
N-[3-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
CID 52938799
2-(4-bromophenyl)-N-[3-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl]acetamide
CID 112823988
tert-butyl 2-[acetyl-[1-[2-[3-(prop-2-enoylamino)phenyl]acetyl]azepan-4-yl]amino]acetate
CID 166421636
tert-butyl 4-[3-(2-methoxy-2-oxoethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 86719116
N-[3-[2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166420345
N-[3-[2-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166421718
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 2-(3-methoxyphenyl)acetate
CID 9346949
N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]prop-2-enamide
CID 166406056
N-[3-[2-[cyclopentyl(propyl)amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166420336
1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 55739423

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-(3-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[4-(3-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide (CID 166421536) is N-[3-[2-[4-(3-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[4-(3-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[4-(3-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CC(=O)N2CC=C(c3cccc(Br)c3)CC2)c1.
What is the InChIKey of N-[3-[2-[4-(3-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide?
The InChIKey is XRJDKHGYKSFTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O2/c1-2-21(26)24-20-8-3-5-16(13-20)14-22(27)25-11-9-17(10-12-25)18-6-4-7-19(23)15-18/h2-9,13,15H,1,10-12,14H2,(H,24,26).
What are the key properties of N-[3-[2-[4-(3-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide?
N-[3-[2-[4-(3-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide has a molecular weight of 425.33 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-(3-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 166421536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).