N-(2-chloro-4,6-dimethylphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide

C21H24ClN2O+ — CID 8759007

IUPACN-(2-chloro-4,6-dimethylphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
SMILESCc1cc(C)c(NC(=O)C[NH+]2CC=C(c3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C21H23ClN2O/c1-15-12-16(2)21(19(22)13-15)23-20(25)14-24-10-8-18(9-11-24)17-6-4-3-5-7-17/h3-8,12-13H,9-11,14H2,1-2H3,(H,23,25)/p+1
InChIKeyJEHBVVDBUCWURP-UHFFFAOYSA-O
MW355.89 g/mol
LogP3.27
Rot. Bonds4

About N-(2-chloro-4,6-dimethylphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide

N-(2-chloro-4,6-dimethylphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide (PubChem CID 8759007) has the molecular formula C21H24ClN2O+ and a molecular weight of 355.89 g/mol. Its IUPAC name is N-(2-chloro-4,6-dimethylphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-(2-chloro-4,6-dimethylphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
PubChem CID8759007
Molecular FormulaC21H24ClN2O+
Molecular Weight355.89 g/mol
Exact Mass355.16
IUPAC NameN-(2-chloro-4,6-dimethylphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
SMILESCc1cc(C)c(NC(=O)C[NH+]2CC=C(c3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C21H23ClN2O/c1-15-12-16(2)21(19(22)13-15)23-20(25)14-24-10-8-18(9-11-24)17-6-4-3-5-7-17/h3-8,12-13H,9-11,14H2,1-2H3,(H,23,25)/p+1
InChIKeyJEHBVVDBUCWURP-UHFFFAOYSA-O
XLogP3.27
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.89
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

N-(3,4-dimethylphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 8759293
N-(4-chlorophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 8759457
N-(4,5-dimethyl-2-nitrophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 8759540
N'-acetyl-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetohydrazide
CID 8555130
N-(2-bromophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 8759524
N-(2-chloro-4,6-dimethylphenyl)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8529693
ethyl 2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]benzoate
CID 8759498
N-(5-chloro-2-nitrophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 7873618
2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)acetamide
CID 2117129
N'-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]benzohydrazide
CID 8758997
N-(2-chloro-4,6-dimethylphenyl)-2-(3-phenylpropylamino)acetamide
CID 109005062
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 11940218

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide?
The IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide (CID 8759007) is N-(2-chloro-4,6-dimethylphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-(2-chloro-4,6-dimethylphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide?
The canonical SMILES for N-(2-chloro-4,6-dimethylphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide is Cc1cc(C)c(NC(=O)C[NH+]2CC=C(c3ccccc3)CC2)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4,6-dimethylphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide?
The InChIKey is JEHBVVDBUCWURP-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23ClN2O/c1-15-12-16(2)21(19(22)13-15)23-20(25)14-24-10-8-18(9-11-24)17-6-4-3-5-7-17/h3-8,12-13H,9-11,14H2,1-2H3,(H,23,25)/p+1.
What are the key properties of N-(2-chloro-4,6-dimethylphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide?
N-(2-chloro-4,6-dimethylphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide has a molecular weight of 355.89 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,6-dimethylphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide is sourced from PubChem (CID 8759007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).