2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide

C16H24N3O4+ — CID 8930758

IUPAC2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
SMILESCOc1ccc(NC(=O)C[NH+]2C[C@H](C)C[C@@H](C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H23N3O4/c1-11-6-12(2)9-18(8-11)10-16(20)17-14-5-4-13(23-3)7-15(14)19(21)22/h4-5,7,11-12H,6,8-10H2,1-3H3,(H,17,20)/p+1/t11-,12-/m1/s1
InChIKeyDQNNJWVRVRMTQD-VXGBXAGGSA-O
MW322.38 g/mol
LogP1.10
Rot. Bonds5

About 2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide

2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide (PubChem CID 8930758) has the molecular formula C16H24N3O4+ and a molecular weight of 322.38 g/mol. Its IUPAC name is 2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
PubChem CID8930758
Molecular FormulaC16H24N3O4+
Molecular Weight322.38 g/mol
Exact Mass322.18
IUPAC Name2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
SMILESCOc1ccc(NC(=O)C[NH+]2C[C@H](C)C[C@@H](C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H23N3O4/c1-11-6-12(2)9-18(8-11)10-16(20)17-14-5-4-13(23-3)7-15(14)19(21)22/h4-5,7,11-12H,6,8-10H2,1-3H3,(H,17,20)/p+1/t11-,12-/m1/s1
InChIKeyDQNNJWVRVRMTQD-VXGBXAGGSA-O
XLogP1.10
TPSA85.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 51.10
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

3-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]sulfanyl-N-(4-methoxy-2-nitrophenyl)propanamide
CID 5142693
2-[cyclohexyl(methyl)amino]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 4879335
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
N-(4-methoxy-2-nitrophenyl)-2-nitrosoacetamide
CID 90848222
N-(4-methoxy-2-nitrophenyl)-2-phenylacetamide
CID 3101369
4-hydroxy-N-(4-methoxy-2-nitrophenyl)pentanamide
CID 79204847
3-ethoxy-N-(4-methoxy-2-nitrophenyl)propanamide
CID 2975661
3-amino-N-(4-methoxy-2-nitrophenyl)butanamide
CID 60835998
methyl (3R)-2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758759
2-(azocan-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 51170949
2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 8770143
2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylacetic acid
CID 115569447

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide?
The IUPAC name of 2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide (CID 8930758) is 2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide?
The canonical SMILES for 2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide is COc1ccc(NC(=O)C[NH+]2C[C@H](C)C[C@@H](C)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide?
The InChIKey is DQNNJWVRVRMTQD-VXGBXAGGSA-O. The full InChI is InChI=1S/C16H23N3O4/c1-11-6-12(2)9-18(8-11)10-16(20)17-14-5-4-13(23-3)7-15(14)19(21)22/h4-5,7,11-12H,6,8-10H2,1-3H3,(H,17,20)/p+1/t11-,12-/m1/s1.
What are the key properties of 2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide?
2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide has a molecular weight of 322.38 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide is sourced from PubChem (CID 8930758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).