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

C21H24ClN2O2+ — CID 9495171

IUPAC(2S)-N-(3-chloro-4-methoxyphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide
SMILESCOc1ccc(NC(=O)[C@H](C)[NH+]2CC=C(c3ccccc3)CC2)cc1Cl
InChIInChI=1S/C21H23ClN2O2/c1-15(21(25)23-18-8-9-20(26-2)19(22)14-18)24-12-10-17(11-13-24)16-6-4-3-5-7-16/h3-10,14-15H,11-13H2,1-2H3,(H,23,25)/p+1/t15-/m0/s1
InChIKeyIJJVCZVVMWUDEV-HNNXBMFYSA-O
MW371.89 g/mol
LogP3.05
Rot. Bonds5

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

(2S)-N-(3-chloro-4-methoxyphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide (PubChem CID 9495171) has the molecular formula C21H24ClN2O2+ and a molecular weight of 371.89 g/mol. Its IUPAC name is (2S)-N-(3-chloro-4-methoxyphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(3-chloro-4-methoxyphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide
PubChem CID9495171
Molecular FormulaC21H24ClN2O2+
Molecular Weight371.89 g/mol
Exact Mass371.15
IUPAC Name(2S)-N-(3-chloro-4-methoxyphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide
SMILESCOc1ccc(NC(=O)[C@H](C)[NH+]2CC=C(c3ccccc3)CC2)cc1Cl
InChIInChI=1S/C21H23ClN2O2/c1-15(21(25)23-18-8-9-20(26-2)19(22)14-18)24-12-10-17(11-13-24)16-6-4-3-5-7-16/h3-10,14-15H,11-13H2,1-2H3,(H,23,25)/p+1/t15-/m0/s1
InChIKeyIJJVCZVVMWUDEV-HNNXBMFYSA-O
XLogP3.05
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.89
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-(3-chloro-4-cyanophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide
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CID 9495059
(2R)-2-(azocan-1-ium-1-yl)-N-(3-chloro-4-methoxyphenyl)propanamide
CID 9460498
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CID 9249933
(2S)-N-(2-methoxy-5-nitrophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide
CID 8512960
(2R)-2-chloro-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
CID 2392261
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CID 83550580
2-anilino-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
CID 4879709
N-[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]benzamide
CID 2712885
N-(3-chloro-4-methoxyphenyl)-2-(phenylcarbamoylamino)propanamide
CID 51143820
(2S)-N-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chloro-4-methoxyphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide?
The IUPAC name of (2S)-N-(3-chloro-4-methoxyphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide (CID 9495171) is (2S)-N-(3-chloro-4-methoxyphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide.
What is the SMILES notation for (2S)-N-(3-chloro-4-methoxyphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide?
The canonical SMILES for (2S)-N-(3-chloro-4-methoxyphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide is COc1ccc(NC(=O)[C@H](C)[NH+]2CC=C(c3ccccc3)CC2)cc1Cl.
What is the InChIKey of (2S)-N-(3-chloro-4-methoxyphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide?
The InChIKey is IJJVCZVVMWUDEV-HNNXBMFYSA-O. The full InChI is InChI=1S/C21H23ClN2O2/c1-15(21(25)23-18-8-9-20(26-2)19(22)14-18)24-12-10-17(11-13-24)16-6-4-3-5-7-16/h3-10,14-15H,11-13H2,1-2H3,(H,23,25)/p+1/t15-/m0/s1.
What are the key properties of (2S)-N-(3-chloro-4-methoxyphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide?
(2S)-N-(3-chloro-4-methoxyphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide has a molecular weight of 371.89 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chloro-4-methoxyphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide is sourced from PubChem (CID 9495171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).