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

C21H21ClN3O+ — CID 9495238

IUPAC(2S)-N-(3-chloro-4-cyanophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(C#N)c(Cl)c1)[NH+]1CC=C(c2ccccc2)CC1
InChIInChI=1S/C21H20ClN3O/c1-15(21(26)24-19-8-7-18(14-23)20(22)13-19)25-11-9-17(10-12-25)16-5-3-2-4-6-16/h2-9,13,15H,10-12H2,1H3,(H,24,26)/p+1/t15-/m0/s1
InChIKeyKNRKNZGZNYGGQC-HNNXBMFYSA-O
MW366.87 g/mol
LogP2.91
Rot. Bonds4

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

(2S)-N-(3-chloro-4-cyanophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide (PubChem CID 9495238) has the molecular formula C21H21ClN3O+ and a molecular weight of 366.87 g/mol. Its IUPAC name is (2S)-N-(3-chloro-4-cyanophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(3-chloro-4-cyanophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide
PubChem CID9495238
Molecular FormulaC21H21ClN3O+
Molecular Weight366.87 g/mol
Exact Mass366.14
IUPAC Name(2S)-N-(3-chloro-4-cyanophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(C#N)c(Cl)c1)[NH+]1CC=C(c2ccccc2)CC1
InChIInChI=1S/C21H20ClN3O/c1-15(21(26)24-19-8-7-18(14-23)20(22)13-19)25-11-9-17(10-12-25)16-5-3-2-4-6-16/h2-9,13,15H,10-12H2,1H3,(H,24,26)/p+1/t15-/m0/s1
InChIKeyKNRKNZGZNYGGQC-HNNXBMFYSA-O
XLogP2.91
TPSA57.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.87
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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(2S)-N-(3-chloro-4-cyanophenyl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]propanamide
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(2R)-2-amino-N-(3-chloro-4-cyanophenyl)-2-phenylacetamide
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benzyl-[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]-methylazanium
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(2S)-N-(3-chloro-4-cyanophenyl)-2-(cyclopropylmethylamino)propanamide
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2-(3-aminophenyl)-N-(3-chloro-4-cyanophenyl)propanamide
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(2R)-N-[(1R,2R)-2-methylcyclohexyl]-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chloro-4-cyanophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide?
The IUPAC name of (2S)-N-(3-chloro-4-cyanophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide (CID 9495238) is (2S)-N-(3-chloro-4-cyanophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide.
What is the SMILES notation for (2S)-N-(3-chloro-4-cyanophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide?
The canonical SMILES for (2S)-N-(3-chloro-4-cyanophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide is C[C@@H](C(=O)Nc1ccc(C#N)c(Cl)c1)[NH+]1CC=C(c2ccccc2)CC1.
What is the InChIKey of (2S)-N-(3-chloro-4-cyanophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide?
The InChIKey is KNRKNZGZNYGGQC-HNNXBMFYSA-O. The full InChI is InChI=1S/C21H20ClN3O/c1-15(21(26)24-19-8-7-18(14-23)20(22)13-19)25-11-9-17(10-12-25)16-5-3-2-4-6-16/h2-9,13,15H,10-12H2,1H3,(H,24,26)/p+1/t15-/m0/s1.
What are the key properties of (2S)-N-(3-chloro-4-cyanophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide?
(2S)-N-(3-chloro-4-cyanophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide has a molecular weight of 366.87 g/mol, XLogP of 2.91, 4 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-cyanophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide is sourced from PubChem (CID 9495238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).