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

C22H27N2O2+ — CID 9495152

IUPAC(2S)-N-(2-ethoxyphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide
SMILESCCOc1ccccc1NC(=O)[C@H](C)[NH+]1CC=C(c2ccccc2)CC1
InChIInChI=1S/C22H26N2O2/c1-3-26-21-12-8-7-11-20(21)23-22(25)17(2)24-15-13-19(14-16-24)18-9-5-4-6-10-18/h4-13,17H,3,14-16H2,1-2H3,(H,23,25)/p+1/t17-/m0/s1
InChIKeyJOXFJEQQSDHJOG-KRWDZBQOSA-O
MW351.47 g/mol
LogP2.78
Rot. Bonds6

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

(2S)-N-(2-ethoxyphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide (PubChem CID 9495152) has the molecular formula C22H27N2O2+ and a molecular weight of 351.47 g/mol. Its IUPAC name is (2S)-N-(2-ethoxyphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(2-ethoxyphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide
PubChem CID9495152
Molecular FormulaC22H27N2O2+
Molecular Weight351.47 g/mol
Exact Mass351.21
IUPAC Name(2S)-N-(2-ethoxyphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide
SMILESCCOc1ccccc1NC(=O)[C@H](C)[NH+]1CC=C(c2ccccc2)CC1
InChIInChI=1S/C22H26N2O2/c1-3-26-21-12-8-7-11-20(21)23-22(25)17(2)24-15-13-19(14-16-24)18-9-5-4-6-10-18/h4-13,17H,3,14-16H2,1-2H3,(H,23,25)/p+1/t17-/m0/s1
InChIKeyJOXFJEQQSDHJOG-KRWDZBQOSA-O
XLogP2.78
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide
CID 9430869
(2R)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-(2-phenylphenyl)propanamide
CID 7922114
(2S)-N-(2-ethoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9461943
(2R)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8754342
4-(2-ethoxyanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496044
(2S)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide
CID 9460062
(2R)-N-(2-ethoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 9492918
(2S)-N-(2-ethoxyphenyl)-2-(4-phenylphenoxy)propanamide
CID 40770254
4-amino-N-(2-ethoxyphenyl)-2-methyl-4-sulfanylidenebutanamide
CID 112511009
(2S)-2-amino-N-(2-ethoxyphenyl)propanamide;hydrochloride
CID 119263916
(2S)-N-(2-chlorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9430279
(2S)-2-amino-N-(2-ethoxyphenyl)-2-phenylacetamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-ethoxyphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide?
The IUPAC name of (2S)-N-(2-ethoxyphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide (CID 9495152) is (2S)-N-(2-ethoxyphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide.
What is the SMILES notation for (2S)-N-(2-ethoxyphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide?
The canonical SMILES for (2S)-N-(2-ethoxyphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide is CCOc1ccccc1NC(=O)[C@H](C)[NH+]1CC=C(c2ccccc2)CC1.
What is the InChIKey of (2S)-N-(2-ethoxyphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide?
The InChIKey is JOXFJEQQSDHJOG-KRWDZBQOSA-O. The full InChI is InChI=1S/C22H26N2O2/c1-3-26-21-12-8-7-11-20(21)23-22(25)17(2)24-15-13-19(14-16-24)18-9-5-4-6-10-18/h4-13,17H,3,14-16H2,1-2H3,(H,23,25)/p+1/t17-/m0/s1.
What are the key properties of (2S)-N-(2-ethoxyphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide?
(2S)-N-(2-ethoxyphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide has a molecular weight of 351.47 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-ethoxyphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide is sourced from PubChem (CID 9495152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).