(2S)-N-(4-methoxy-2-nitrophenyl)-2-[(3R)-3-methylpiperidin-1-ium-1-yl]propanamide

C16H24N3O4+ — CID 9275444

IUPAC(2S)-N-(4-methoxy-2-nitrophenyl)-2-[(3R)-3-methylpiperidin-1-ium-1-yl]propanamide
SMILESCOc1ccc(NC(=O)[C@H](C)[NH+]2CCC[C@@H](C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H23N3O4/c1-11-5-4-8-18(10-11)12(2)16(20)17-14-7-6-13(23-3)9-15(14)19(21)22/h6-7,9,11-12H,4-5,8,10H2,1-3H3,(H,17,20)/p+1/t11-,12+/m1/s1
InChIKeyBWUJURGYXLBGLJ-NEPJUHHUSA-O
MW322.39 g/mol
LogP1.25
Rot. Bonds5

About (2S)-N-(4-methoxy-2-nitrophenyl)-2-[(3R)-3-methylpiperidin-1-ium-1-yl]propanamide

(2S)-N-(4-methoxy-2-nitrophenyl)-2-[(3R)-3-methylpiperidin-1-ium-1-yl]propanamide (PubChem CID 9275444) has the molecular formula C16H24N3O4+ and a molecular weight of 322.39 g/mol. Its IUPAC name is (2S)-N-(4-methoxy-2-nitrophenyl)-2-[(3R)-3-methylpiperidin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-methoxy-2-nitrophenyl)-2-[(3R)-3-methylpiperidin-1-ium-1-yl]propanamide
PubChem CID9275444
Molecular FormulaC16H24N3O4+
Molecular Weight322.39 g/mol
Exact Mass322.18
IUPAC Name(2S)-N-(4-methoxy-2-nitrophenyl)-2-[(3R)-3-methylpiperidin-1-ium-1-yl]propanamide
SMILESCOc1ccc(NC(=O)[C@H](C)[NH+]2CCC[C@@H](C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H23N3O4/c1-11-5-4-8-18(10-11)12(2)16(20)17-14-7-6-13(23-3)9-15(14)19(21)22/h6-7,9,11-12H,4-5,8,10H2,1-3H3,(H,17,20)/p+1/t11-,12+/m1/s1
InChIKeyBWUJURGYXLBGLJ-NEPJUHHUSA-O
XLogP1.25
TPSA85.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.25
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

(2R)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
CID 9432557
(2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
CID 9444874
(2R)-N-(4-methoxy-2-nitrophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9249244
N-(4-methoxy-2-nitrophenyl)-2-(methylamino)propanamide
CID 60676291
4-(4-methoxy-2-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496515
2-(azepan-1-yl)-N-(4-methoxy-2-nitrophenyl)propanamide
CID 46630887
2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 8930758
(2S)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-methoxy-4-nitrophenyl)propanamide
CID 11940336
2-amino-N-(4-methoxy-2-nitrophenyl)-4-methylpentanamide
CID 43708269
N,N'-bis(4-methoxy-2-nitrophenyl)-2-phenylpropanediamide
CID 3394012
(2R)-2-amino-N-(4-methoxy-2-nitrophenyl)-3,3-dimethylbutanamide
CID 103928804
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 11931197

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-methoxy-2-nitrophenyl)-2-[(3R)-3-methylpiperidin-1-ium-1-yl]propanamide?
The IUPAC name of (2S)-N-(4-methoxy-2-nitrophenyl)-2-[(3R)-3-methylpiperidin-1-ium-1-yl]propanamide (CID 9275444) is (2S)-N-(4-methoxy-2-nitrophenyl)-2-[(3R)-3-methylpiperidin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(4-methoxy-2-nitrophenyl)-2-[(3R)-3-methylpiperidin-1-ium-1-yl]propanamide?
The canonical SMILES for (2S)-N-(4-methoxy-2-nitrophenyl)-2-[(3R)-3-methylpiperidin-1-ium-1-yl]propanamide is COc1ccc(NC(=O)[C@H](C)[NH+]2CCC[C@@H](C)C2)c([N+](=O)[O-])c1.
What is the InChIKey of (2S)-N-(4-methoxy-2-nitrophenyl)-2-[(3R)-3-methylpiperidin-1-ium-1-yl]propanamide?
The InChIKey is BWUJURGYXLBGLJ-NEPJUHHUSA-O. The full InChI is InChI=1S/C16H23N3O4/c1-11-5-4-8-18(10-11)12(2)16(20)17-14-7-6-13(23-3)9-15(14)19(21)22/h6-7,9,11-12H,4-5,8,10H2,1-3H3,(H,17,20)/p+1/t11-,12+/m1/s1.
What are the key properties of (2S)-N-(4-methoxy-2-nitrophenyl)-2-[(3R)-3-methylpiperidin-1-ium-1-yl]propanamide?
(2S)-N-(4-methoxy-2-nitrophenyl)-2-[(3R)-3-methylpiperidin-1-ium-1-yl]propanamide has a molecular weight of 322.39 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-methoxy-2-nitrophenyl)-2-[(3R)-3-methylpiperidin-1-ium-1-yl]propanamide is sourced from PubChem (CID 9275444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).