3-[(2S)-2-[(1R)-1-hydroxypropyl]piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide

C18H27N3O4 — CID 95331656

IUPAC3-[(2S)-2-[(1R)-1-hydroxypropyl]piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide
SMILESCC[C@@H](O)[C@@H]1CCCCN1CCC(=O)Nc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C18H27N3O4/c1-3-17(22)16-8-4-5-11-20(16)12-10-18(23)19-14-7-6-9-15(13(14)2)21(24)25/h6-7,9,16-17,22H,3-5,8,10-12H2,1-2H3,(H,19,23)/t16-,17+/m0/s1
InChIKeyZPYWTMRZRIIGEE-DLBZAZTESA-N
MW349.43 g/mol
LogP2.86
Rot. Bonds7

About 3-[(2S)-2-[(1R)-1-hydroxypropyl]piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide

3-[(2S)-2-[(1R)-1-hydroxypropyl]piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide (PubChem CID 95331656) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-[(2S)-2-[(1R)-1-hydroxypropyl]piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-[(2S)-2-[(1R)-1-hydroxypropyl]piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide
PubChem CID95331656
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name3-[(2S)-2-[(1R)-1-hydroxypropyl]piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide
SMILESCC[C@@H](O)[C@@H]1CCCCN1CCC(=O)Nc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C18H27N3O4/c1-3-17(22)16-8-4-5-11-20(16)12-10-18(23)19-14-7-6-9-15(13(14)2)21(24)25/h6-7,9,16-17,22H,3-5,8,10-12H2,1-2H3,(H,19,23)/t16-,17+/m0/s1
InChIKeyZPYWTMRZRIIGEE-DLBZAZTESA-N
XLogP2.86
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-methyl-3-nitrophenyl)propanamide
CID 9395316
3-cyclohexyl-N-(2-methyl-3-nitrophenyl)propanamide
CID 890273
3-[3-(methylamino)piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide;hydrochloride
CID 119919127
2-cyclopentyl-N-(2-methyl-3-nitrophenyl)acetamide
CID 9395610
3-[2-(1-hydroxyethyl)piperidin-1-yl]-N-(2-methylphenyl)propanamide
CID 111496368
3-(2,5-dioxopyrrolidin-1-yl)-N-(2-methyl-3-nitrophenyl)propanamide
CID 29354387
2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide
CID 55519862
4-methyl-N-(2-methyl-3-nitrophenyl)pentanamide
CID 4800327
3-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(2-methyl-3-nitrophenyl)propanamide;hydrochloride
CID 120774908
N-(2-methyl-3-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18097679
3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide
CID 46518150
(3aS,6aR)-2-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680909

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[(1R)-1-hydroxypropyl]piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide?
The IUPAC name of 3-[(2S)-2-[(1R)-1-hydroxypropyl]piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide (CID 95331656) is 3-[(2S)-2-[(1R)-1-hydroxypropyl]piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide.
What is the SMILES notation for 3-[(2S)-2-[(1R)-1-hydroxypropyl]piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide?
The canonical SMILES for 3-[(2S)-2-[(1R)-1-hydroxypropyl]piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide is CC[C@@H](O)[C@@H]1CCCCN1CCC(=O)Nc1cccc([N+](=O)[O-])c1C.
What is the InChIKey of 3-[(2S)-2-[(1R)-1-hydroxypropyl]piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide?
The InChIKey is ZPYWTMRZRIIGEE-DLBZAZTESA-N. The full InChI is InChI=1S/C18H27N3O4/c1-3-17(22)16-8-4-5-11-20(16)12-10-18(23)19-14-7-6-9-15(13(14)2)21(24)25/h6-7,9,16-17,22H,3-5,8,10-12H2,1-2H3,(H,19,23)/t16-,17+/m0/s1.
What are the key properties of 3-[(2S)-2-[(1R)-1-hydroxypropyl]piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide?
3-[(2S)-2-[(1R)-1-hydroxypropyl]piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide has a molecular weight of 349.43 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-[(1R)-1-hydroxypropyl]piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide is sourced from PubChem (CID 95331656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).