(2S)-N-(2-methoxy-5-nitrophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide

C21H24N3O4+ — CID 8512960

IUPAC(2S)-N-(2-methoxy-5-nitrophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)[NH+]1CC=C(c2ccccc2)CC1
InChIInChI=1S/C21H23N3O4/c1-15(23-12-10-17(11-13-23)16-6-4-3-5-7-16)21(25)22-19-14-18(24(26)27)8-9-20(19)28-2/h3-10,14-15H,11-13H2,1-2H3,(H,22,25)/p+1/t15-/m0/s1
InChIKeyWAMVOEDMCGYSKR-HNNXBMFYSA-O
MW382.44 g/mol
LogP2.30
Rot. Bonds6

About (2S)-N-(2-methoxy-5-nitrophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide

(2S)-N-(2-methoxy-5-nitrophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide (PubChem CID 8512960) has the molecular formula C21H24N3O4+ and a molecular weight of 382.44 g/mol. Its IUPAC name is (2S)-N-(2-methoxy-5-nitrophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(2-methoxy-5-nitrophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide
PubChem CID8512960
Molecular FormulaC21H24N3O4+
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC Name(2S)-N-(2-methoxy-5-nitrophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)[NH+]1CC=C(c2ccccc2)CC1
InChIInChI=1S/C21H23N3O4/c1-15(23-12-10-17(11-13-23)16-6-4-3-5-7-16)21(25)22-19-14-18(24(26)27)8-9-20(19)28-2/h3-10,14-15H,11-13H2,1-2H3,(H,22,25)/p+1/t15-/m0/s1
InChIKeyWAMVOEDMCGYSKR-HNNXBMFYSA-O
XLogP2.30
TPSA85.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(2-methoxy-5-methylphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide
CID 9495106
(2S)-N-(2-methoxy-5-nitrophenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
CID 7815568
(2S)-N-(2-methoxy-5-nitrophenyl)-2-phenylpropanamide
CID 897896
N-(2-methoxy-5-nitrophenyl)-2-(methylamino)propanamide
CID 60638823
phenyl N-(2-methoxy-5-nitrophenyl)carbamate
CID 12941467
N-(2-methoxy-5-nitrophenyl)-2-(4-phenylpiperazin-1-yl)propanamide
CID 51167725
(2R)-N-(2-methoxy-5-nitrophenyl)-2-(2-nitrophenoxy)propanamide
CID 7819024
(2S)-2-(2-formylphenoxy)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 7762594
(2S)-N-(3-chloro-4-cyanophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide
CID 9495238
N-(2-methoxy-5-nitrophenyl)-3-methyl-2-(5-phenyltetrazol-2-yl)butanamide
CID 47069830
(2R)-N-(2-methoxy-4-nitrophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide
CID 8725383
N-(2-methoxy-5-nitrophenyl)-2-(2-propan-2-ylphenoxy)propanamide
CID 43875640

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-methoxy-5-nitrophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide?
The IUPAC name of (2S)-N-(2-methoxy-5-nitrophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide (CID 8512960) is (2S)-N-(2-methoxy-5-nitrophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide.
What is the SMILES notation for (2S)-N-(2-methoxy-5-nitrophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide?
The canonical SMILES for (2S)-N-(2-methoxy-5-nitrophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)[NH+]1CC=C(c2ccccc2)CC1.
What is the InChIKey of (2S)-N-(2-methoxy-5-nitrophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide?
The InChIKey is WAMVOEDMCGYSKR-HNNXBMFYSA-O. The full InChI is InChI=1S/C21H23N3O4/c1-15(23-12-10-17(11-13-23)16-6-4-3-5-7-16)21(25)22-19-14-18(24(26)27)8-9-20(19)28-2/h3-10,14-15H,11-13H2,1-2H3,(H,22,25)/p+1/t15-/m0/s1.
What are the key properties of (2S)-N-(2-methoxy-5-nitrophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide?
(2S)-N-(2-methoxy-5-nitrophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide has a molecular weight of 382.44 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-methoxy-5-nitrophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide is sourced from PubChem (CID 8512960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).