N-(2,3-dimethyl-6-nitrophenyl)-2-piperidin-1-ium-1-ylacetamide

C15H22N3O3+ — CID 8520284

IUPACN-(2,3-dimethyl-6-nitrophenyl)-2-piperidin-1-ium-1-ylacetamide
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)C[NH+]2CCCCC2)c1C
InChIInChI=1S/C15H21N3O3/c1-11-6-7-13(18(20)21)15(12(11)2)16-14(19)10-17-8-4-3-5-9-17/h6-7H,3-5,8-10H2,1-2H3,(H,16,19)/p+1
InChIKeyGIEOEKFVPKEEAU-UHFFFAOYSA-O
MW292.36 g/mol
LogP1.22
Rot. Bonds4

About N-(2,3-dimethyl-6-nitrophenyl)-2-piperidin-1-ium-1-ylacetamide

N-(2,3-dimethyl-6-nitrophenyl)-2-piperidin-1-ium-1-ylacetamide (PubChem CID 8520284) has the molecular formula C15H22N3O3+ and a molecular weight of 292.36 g/mol. Its IUPAC name is N-(2,3-dimethyl-6-nitrophenyl)-2-piperidin-1-ium-1-ylacetamide.

Molecular Properties

Compound NameN-(2,3-dimethyl-6-nitrophenyl)-2-piperidin-1-ium-1-ylacetamide
PubChem CID8520284
Molecular FormulaC15H22N3O3+
Molecular Weight292.36 g/mol
Exact Mass292.17
IUPAC NameN-(2,3-dimethyl-6-nitrophenyl)-2-piperidin-1-ium-1-ylacetamide
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)C[NH+]2CCCCC2)c1C
InChIInChI=1S/C15H21N3O3/c1-11-6-7-13(18(20)21)15(12(11)2)16-14(19)10-17-8-4-3-5-9-17/h6-7H,3-5,8-10H2,1-2H3,(H,16,19)/p+1
InChIKeyGIEOEKFVPKEEAU-UHFFFAOYSA-O
XLogP1.22
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 ≤ 51.22
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

2-(azocan-1-ium-1-yl)-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 8550084
methyl 1-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8555384
2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 8520133
N-(2,3-dimethyl-6-nitrophenyl)-2-hydroxyacetamide
CID 16769548
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 11931483
2-(azepan-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide
CID 7872756
N-(2,3-dimethyl-6-nitrophenyl)-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 8974960
N-(2-nitrophenyl)-2-pyrrolidin-1-ium-1-ylacetamide
CID 7479162
2-(azepan-1-ium-1-yl)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
CID 8896042
N-(2-methyl-6-nitrophenyl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetamide
CID 8903623
[2-(dimethylamino)-2-oxoethyl]-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-methylazanium
CID 8717795
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 11932403

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethyl-6-nitrophenyl)-2-piperidin-1-ium-1-ylacetamide?
The IUPAC name of N-(2,3-dimethyl-6-nitrophenyl)-2-piperidin-1-ium-1-ylacetamide (CID 8520284) is N-(2,3-dimethyl-6-nitrophenyl)-2-piperidin-1-ium-1-ylacetamide.
What is the SMILES notation for N-(2,3-dimethyl-6-nitrophenyl)-2-piperidin-1-ium-1-ylacetamide?
The canonical SMILES for N-(2,3-dimethyl-6-nitrophenyl)-2-piperidin-1-ium-1-ylacetamide is Cc1ccc([N+](=O)[O-])c(NC(=O)C[NH+]2CCCCC2)c1C.
What is the InChIKey of N-(2,3-dimethyl-6-nitrophenyl)-2-piperidin-1-ium-1-ylacetamide?
The InChIKey is GIEOEKFVPKEEAU-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H21N3O3/c1-11-6-7-13(18(20)21)15(12(11)2)16-14(19)10-17-8-4-3-5-9-17/h6-7H,3-5,8-10H2,1-2H3,(H,16,19)/p+1.
What are the key properties of N-(2,3-dimethyl-6-nitrophenyl)-2-piperidin-1-ium-1-ylacetamide?
N-(2,3-dimethyl-6-nitrophenyl)-2-piperidin-1-ium-1-ylacetamide has a molecular weight of 292.36 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethyl-6-nitrophenyl)-2-piperidin-1-ium-1-ylacetamide is sourced from PubChem (CID 8520284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).