N-(2-methyl-6-nitrophenyl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetamide

C15H22N3O3+ — CID 8903623

IUPACN-(2-methyl-6-nitrophenyl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetamide
SMILESCc1cccc([N+](=O)[O-])c1NC(=O)C[NH+]1CCC[C@H](C)C1
InChIInChI=1S/C15H21N3O3/c1-11-5-4-8-17(9-11)10-14(19)16-15-12(2)6-3-7-13(15)18(20)21/h3,6-7,11H,4-5,8-10H2,1-2H3,(H,16,19)/p+1/t11-/m0/s1
InChIKeyRQNOSAYGQTXAQW-NSHDSACASA-O
MW292.36 g/mol
LogP1.16
Rot. Bonds4

About N-(2-methyl-6-nitrophenyl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetamide

N-(2-methyl-6-nitrophenyl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetamide (PubChem CID 8903623) has the molecular formula C15H22N3O3+ and a molecular weight of 292.36 g/mol. Its IUPAC name is N-(2-methyl-6-nitrophenyl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-methyl-6-nitrophenyl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetamide
PubChem CID8903623
Molecular FormulaC15H22N3O3+
Molecular Weight292.36 g/mol
Exact Mass292.17
IUPAC NameN-(2-methyl-6-nitrophenyl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetamide
SMILESCc1cccc([N+](=O)[O-])c1NC(=O)C[NH+]1CCC[C@H](C)C1
InChIInChI=1S/C15H21N3O3/c1-11-5-4-8-17(9-11)10-14(19)16-15-12(2)6-3-7-13(15)18(20)21/h3,6-7,11H,4-5,8-10H2,1-2H3,(H,16,19)/p+1/t11-/m0/s1
InChIKeyRQNOSAYGQTXAQW-NSHDSACASA-O
XLogP1.16
TPSA76.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

ethyl 1-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931602
N-(2-methylnaphthalen-1-yl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetamide
CID 7409695
N-(2-methyl-4-nitrophenyl)-2-[(3R)-3-methylpiperidin-1-ium-1-yl]acetamide
CID 7409447
2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide
CID 9434844
N-(4-acetamidophenyl)-2-[(3R)-3-methylpiperidin-1-ium-1-yl]acetamide
CID 8903579
2-(azocan-1-ium-1-yl)-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 8550084
N-(2,3-dimethyl-6-nitrophenyl)-2-piperidin-1-ium-1-ylacetamide
CID 8520284
N-(2-methyl-6-nitrophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8547273
2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide
CID 8930876
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetamide
CID 8903337
N-(2-methyl-6-nitrophenyl)-2-piperidin-1-ylacetamide
CID 13478077
trans-[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 7776755

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-6-nitrophenyl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetamide?
The IUPAC name of N-(2-methyl-6-nitrophenyl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetamide (CID 8903623) is N-(2-methyl-6-nitrophenyl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(2-methyl-6-nitrophenyl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(2-methyl-6-nitrophenyl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetamide is Cc1cccc([N+](=O)[O-])c1NC(=O)C[NH+]1CCC[C@H](C)C1.
What is the InChIKey of N-(2-methyl-6-nitrophenyl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetamide?
The InChIKey is RQNOSAYGQTXAQW-NSHDSACASA-O. The full InChI is InChI=1S/C15H21N3O3/c1-11-5-4-8-17(9-11)10-14(19)16-15-12(2)6-3-7-13(15)18(20)21/h3,6-7,11H,4-5,8-10H2,1-2H3,(H,16,19)/p+1/t11-/m0/s1.
What are the key properties of N-(2-methyl-6-nitrophenyl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetamide?
N-(2-methyl-6-nitrophenyl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetamide has a molecular weight of 292.36 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-6-nitrophenyl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8903623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).