N-[(2-bromophenyl)methyl]-N-methyl-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide

C21H24BrN2O+ — CID 8759156

IUPACN-[(2-bromophenyl)methyl]-N-methyl-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
SMILESCN(Cc1ccccc1Br)C(=O)C[NH+]1CC=C(c2ccccc2)CC1
InChIInChI=1S/C21H23BrN2O/c1-23(15-19-9-5-6-10-20(19)22)21(25)16-24-13-11-18(12-14-24)17-7-3-2-4-8-17/h2-11H,12-16H2,1H3/p+1
InChIKeyHVOCTTMEUMNHMQ-UHFFFAOYSA-O
MW400.34 g/mol
LogP2.78
Rot. Bonds5

About N-[(2-bromophenyl)methyl]-N-methyl-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide

N-[(2-bromophenyl)methyl]-N-methyl-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide (PubChem CID 8759156) has the molecular formula C21H24BrN2O+ and a molecular weight of 400.34 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-N-methyl-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-N-methyl-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
PubChem CID8759156
Molecular FormulaC21H24BrN2O+
Molecular Weight400.34 g/mol
Exact Mass399.11
IUPAC NameN-[(2-bromophenyl)methyl]-N-methyl-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
SMILESCN(Cc1ccccc1Br)C(=O)C[NH+]1CC=C(c2ccccc2)CC1
InChIInChI=1S/C21H23BrN2O/c1-23(15-19-9-5-6-10-20(19)22)21(25)16-24-13-11-18(12-14-24)17-7-3-2-4-8-17/h2-11H,12-16H2,1H3/p+1
InChIKeyHVOCTTMEUMNHMQ-UHFFFAOYSA-O
XLogP2.78
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.34
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(2-bromophenyl)methyl]-N-methyl-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetamide
CID 8759157
N-(2-bromophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 8759524
N-[(2-bromophenyl)methyl]-2-hydroxy-N-methylacetamide
CID 16769580
N'-acetyl-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetohydrazide
CID 8555130
3-(2-bromophenyl)-N-[(2-bromophenyl)methyl]-N-methylpropanamide
CID 55833713
N-[(2-bromophenyl)methyl]-N,3-dimethylbutanamide
CID 60630959
N-benzyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 8754136
N-[(2-bromophenyl)methyl]-4-hydroxy-N-methylbutanamide
CID 79204909
1-[(2-bromophenyl)methyl]-1-methylurea
CID 60703114
N-[(2-bromophenyl)methyl]-2-[(2-hydroxy-2-methylpropyl)-methylamino]-N-methylacetamide
CID 78964341
3-[[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid
CID 60987110
N'-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]benzohydrazide
CID 8758997

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-N-methyl-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide?
The IUPAC name of N-[(2-bromophenyl)methyl]-N-methyl-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide (CID 8759156) is N-[(2-bromophenyl)methyl]-N-methyl-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-N-methyl-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-N-methyl-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide is CN(Cc1ccccc1Br)C(=O)C[NH+]1CC=C(c2ccccc2)CC1.
What is the InChIKey of N-[(2-bromophenyl)methyl]-N-methyl-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide?
The InChIKey is HVOCTTMEUMNHMQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23BrN2O/c1-23(15-19-9-5-6-10-20(19)22)21(25)16-24-13-11-18(12-14-24)17-7-3-2-4-8-17/h2-11H,12-16H2,1H3/p+1.
What are the key properties of N-[(2-bromophenyl)methyl]-N-methyl-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide?
N-[(2-bromophenyl)methyl]-N-methyl-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide has a molecular weight of 400.34 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-N-methyl-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide is sourced from PubChem (CID 8759156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).