(2S)-2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]-N-propylpropanamide

C19H28N3O2+ — CID 8754290

IUPAC(2S)-2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)NC(=O)C[NH+]1CC=C(c2ccccc2)CC1
InChIInChI=1S/C19H27N3O2/c1-3-11-20-19(24)15(2)21-18(23)14-22-12-9-17(10-13-22)16-7-5-4-6-8-16/h4-9,15H,3,10-14H2,1-2H3,(H,20,24)(H,21,23)/p+1/t15-/m0/s1
InChIKeyGTFLSKABLFJWLE-HNNXBMFYSA-O
MW330.45 g/mol
LogP0.39
Rot. Bonds7

About (2S)-2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]-N-propylpropanamide

(2S)-2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]-N-propylpropanamide (PubChem CID 8754290) has the molecular formula C19H28N3O2+ and a molecular weight of 330.45 g/mol. Its IUPAC name is (2S)-2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]-N-propylpropanamide
PubChem CID8754290
Molecular FormulaC19H28N3O2+
Molecular Weight330.45 g/mol
Exact Mass330.22
IUPAC Name(2S)-2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)NC(=O)C[NH+]1CC=C(c2ccccc2)CC1
InChIInChI=1S/C19H27N3O2/c1-3-11-20-19(24)15(2)21-18(23)14-22-12-9-17(10-13-22)16-7-5-4-6-8-16/h4-9,15H,3,10-14H2,1-2H3,(H,20,24)(H,21,23)/p+1/t15-/m0/s1
InChIKeyGTFLSKABLFJWLE-HNNXBMFYSA-O
XLogP0.39
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze (2S)-2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]-N-propylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[[2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]acetyl]amino]-N-propylpropanamide
CID 8692700
N'-acetyl-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetohydrazide
CID 8555130
methyl (2S)-3-phenyl-2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]propanoate
CID 8754386
N-butyl-2-[4-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]piperazin-1-ium-1-yl]acetamide
CID 8754222
N'-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]benzohydrazide
CID 8758997
N-(2-bromophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 8759524
N-(4-chlorophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 8759457
ethyl 2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]benzoate
CID 8759498
2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)acetamide
CID 2117129
N-(2-chloro-4,6-dimethylphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 8759007
(2S)-2-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-N-ethylpropanamide
CID 8597347
phenyl N-[1-oxo-1-(propylamino)propan-2-yl]carbamate
CID 60659612

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]-N-propylpropanamide?
The IUPAC name of (2S)-2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]-N-propylpropanamide (CID 8754290) is (2S)-2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]-N-propylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]-N-propylpropanamide?
The canonical SMILES for (2S)-2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]-N-propylpropanamide is CCCNC(=O)[C@H](C)NC(=O)C[NH+]1CC=C(c2ccccc2)CC1.
What is the InChIKey of (2S)-2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]-N-propylpropanamide?
The InChIKey is GTFLSKABLFJWLE-HNNXBMFYSA-O. The full InChI is InChI=1S/C19H27N3O2/c1-3-11-20-19(24)15(2)21-18(23)14-22-12-9-17(10-13-22)16-7-5-4-6-8-16/h4-9,15H,3,10-14H2,1-2H3,(H,20,24)(H,21,23)/p+1/t15-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]-N-propylpropanamide?
(2S)-2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]-N-propylpropanamide has a molecular weight of 330.45 g/mol, XLogP of 0.39, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]-N-propylpropanamide is sourced from PubChem (CID 8754290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).