2-(azocan-1-ium-1-yl)-N-(2,3-dimethyl-6-nitrophenyl)acetamide

C17H26N3O3+ — CID 8550084

IUPAC2-(azocan-1-ium-1-yl)-N-(2,3-dimethyl-6-nitrophenyl)acetamide
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)C[NH+]2CCCCCCC2)c1C
InChIInChI=1S/C17H25N3O3/c1-13-8-9-15(20(22)23)17(14(13)2)18-16(21)12-19-10-6-4-3-5-7-11-19/h8-9H,3-7,10-12H2,1-2H3,(H,18,21)/p+1
InChIKeyLIKIMIKTPRVDBF-UHFFFAOYSA-O
MW320.41 g/mol
LogP2.00
Rot. Bonds4

About 2-(azocan-1-ium-1-yl)-N-(2,3-dimethyl-6-nitrophenyl)acetamide

2-(azocan-1-ium-1-yl)-N-(2,3-dimethyl-6-nitrophenyl)acetamide (PubChem CID 8550084) has the molecular formula C17H26N3O3+ and a molecular weight of 320.41 g/mol. Its IUPAC name is 2-(azocan-1-ium-1-yl)-N-(2,3-dimethyl-6-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(azocan-1-ium-1-yl)-N-(2,3-dimethyl-6-nitrophenyl)acetamide
PubChem CID8550084
Molecular FormulaC17H26N3O3+
Molecular Weight320.41 g/mol
Exact Mass320.20
IUPAC Name2-(azocan-1-ium-1-yl)-N-(2,3-dimethyl-6-nitrophenyl)acetamide
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)C[NH+]2CCCCCCC2)c1C
InChIInChI=1S/C17H25N3O3/c1-13-8-9-15(20(22)23)17(14(13)2)18-16(21)12-19-10-6-4-3-5-7-11-19/h8-9H,3-7,10-12H2,1-2H3,(H,18,21)/p+1
InChIKeyLIKIMIKTPRVDBF-UHFFFAOYSA-O
XLogP2.00
TPSA76.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.00
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

N-(2,3-dimethyl-6-nitrophenyl)-2-piperidin-1-ium-1-ylacetamide
CID 8520284
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 2-(azocan-1-ium-1-yl)-N-(2,3-dimethyl-6-nitrophenyl)acetamide?
The IUPAC name of 2-(azocan-1-ium-1-yl)-N-(2,3-dimethyl-6-nitrophenyl)acetamide (CID 8550084) is 2-(azocan-1-ium-1-yl)-N-(2,3-dimethyl-6-nitrophenyl)acetamide.
What is the SMILES notation for 2-(azocan-1-ium-1-yl)-N-(2,3-dimethyl-6-nitrophenyl)acetamide?
The canonical SMILES for 2-(azocan-1-ium-1-yl)-N-(2,3-dimethyl-6-nitrophenyl)acetamide is Cc1ccc([N+](=O)[O-])c(NC(=O)C[NH+]2CCCCCCC2)c1C.
What is the InChIKey of 2-(azocan-1-ium-1-yl)-N-(2,3-dimethyl-6-nitrophenyl)acetamide?
The InChIKey is LIKIMIKTPRVDBF-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25N3O3/c1-13-8-9-15(20(22)23)17(14(13)2)18-16(21)12-19-10-6-4-3-5-7-11-19/h8-9H,3-7,10-12H2,1-2H3,(H,18,21)/p+1.
What are the key properties of 2-(azocan-1-ium-1-yl)-N-(2,3-dimethyl-6-nitrophenyl)acetamide?
2-(azocan-1-ium-1-yl)-N-(2,3-dimethyl-6-nitrophenyl)acetamide has a molecular weight of 320.41 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocan-1-ium-1-yl)-N-(2,3-dimethyl-6-nitrophenyl)acetamide is sourced from PubChem (CID 8550084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).