(2S)-N-(2,6-dichlorophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide

C20H21Cl2N2O+ — CID 9495059

IUPAC(2S)-N-(2,6-dichlorophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide
SMILESC[C@@H](C(=O)Nc1c(Cl)cccc1Cl)[NH+]1CC=C(c2ccccc2)CC1
InChIInChI=1S/C20H20Cl2N2O/c1-14(20(25)23-19-17(21)8-5-9-18(19)22)24-12-10-16(11-13-24)15-6-3-2-4-7-15/h2-10,14H,11-13H2,1H3,(H,23,25)/p+1/t14-/m0/s1
InChIKeyINPJBPQPCYGNSY-AWEZNQCLSA-O
MW376.31 g/mol
LogP3.69
Rot. Bonds4

About (2S)-N-(2,6-dichlorophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide

(2S)-N-(2,6-dichlorophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide (PubChem CID 9495059) has the molecular formula C20H21Cl2N2O+ and a molecular weight of 376.31 g/mol. Its IUPAC name is (2S)-N-(2,6-dichlorophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(2,6-dichlorophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide
PubChem CID9495059
Molecular FormulaC20H21Cl2N2O+
Molecular Weight376.31 g/mol
Exact Mass375.10
IUPAC Name(2S)-N-(2,6-dichlorophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide
SMILESC[C@@H](C(=O)Nc1c(Cl)cccc1Cl)[NH+]1CC=C(c2ccccc2)CC1
InChIInChI=1S/C20H20Cl2N2O/c1-14(20(25)23-19-17(21)8-5-9-18(19)22)24-12-10-16(11-13-24)15-6-3-2-4-7-15/h2-10,14H,11-13H2,1H3,(H,23,25)/p+1/t14-/m0/s1
InChIKeyINPJBPQPCYGNSY-AWEZNQCLSA-O
XLogP3.69
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.31
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8754342
(2S)-N-(3-chloro-4-methoxyphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide
CID 9495171
(2S)-N-(3-chloro-4-cyanophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide
CID 9495238
(2S)-N-cyclopentyl-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide
CID 8513050
(2S)-N-(2-ethoxyphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide
CID 9495152
(2R)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide
CID 9495190
(2S)-N-(2-methoxy-5-methylphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide
CID 9495106
(2R)-N-[(1R,2R)-2-methylcyclohexyl]-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide
CID 8759089
(2S)-N-(2-methoxy-5-nitrophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide
CID 8512960
1-[(2S)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanoyl]imidazolidin-2-one
CID 8754338
(2R)-N-(2,6-dichlorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9461820
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)propanamide
CID 9445040

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,6-dichlorophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide?
The IUPAC name of (2S)-N-(2,6-dichlorophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide (CID 9495059) is (2S)-N-(2,6-dichlorophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide.
What is the SMILES notation for (2S)-N-(2,6-dichlorophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide?
The canonical SMILES for (2S)-N-(2,6-dichlorophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide is C[C@@H](C(=O)Nc1c(Cl)cccc1Cl)[NH+]1CC=C(c2ccccc2)CC1.
What is the InChIKey of (2S)-N-(2,6-dichlorophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide?
The InChIKey is INPJBPQPCYGNSY-AWEZNQCLSA-O. The full InChI is InChI=1S/C20H20Cl2N2O/c1-14(20(25)23-19-17(21)8-5-9-18(19)22)24-12-10-16(11-13-24)15-6-3-2-4-7-15/h2-10,14H,11-13H2,1H3,(H,23,25)/p+1/t14-/m0/s1.
What are the key properties of (2S)-N-(2,6-dichlorophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide?
(2S)-N-(2,6-dichlorophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide has a molecular weight of 376.31 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,6-dichlorophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide is sourced from PubChem (CID 9495059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).