N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(2-nitroanilino)acetamide

C17H24N4O3 — CID 102554767

IUPACN-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(2-nitroanilino)acetamide
SMILESCN1C2CCCC1CC(NC(=O)CNc1ccccc1[N+](=O)[O-])C2
InChIInChI=1S/C17H24N4O3/c1-20-13-5-4-6-14(20)10-12(9-13)19-17(22)11-18-15-7-2-3-8-16(15)21(23)24/h2-3,7-8,12-14,18H,4-6,9-11H2,1H3,(H,19,22)
InChIKeyURJCHXCGLFBZBO-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.14
Rot. Bonds5

About N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(2-nitroanilino)acetamide

N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(2-nitroanilino)acetamide (PubChem CID 102554767) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(2-nitroanilino)acetamide.

Molecular Properties

Compound NameN-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(2-nitroanilino)acetamide
PubChem CID102554767
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC NameN-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(2-nitroanilino)acetamide
SMILESCN1C2CCCC1CC(NC(=O)CNc1ccccc1[N+](=O)[O-])C2
InChIInChI=1S/C17H24N4O3/c1-20-13-5-4-6-14(20)10-12(9-13)19-17(22)11-18-15-7-2-3-8-16(15)21(23)24/h2-3,7-8,12-14,18H,4-6,9-11H2,1H3,(H,19,22)
InChIKeyURJCHXCGLFBZBO-UHFFFAOYSA-N
XLogP2.14
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2-nitroanilino)acetamide;hydrochloride
CID 119458031
N-(2-methylpiperidin-4-yl)-2-(2-nitroanilino)acetamide;hydrochloride
CID 120599838
N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-(2-nitroanilino)acetamide
CID 100850407
N-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(2-nitroanilino)propanamide
CID 55950137
1-(4-aminopiperidin-1-yl)-2-(2-nitroanilino)ethanone
CID 119375489
2-(2-nitroanilino)-N-propylacetamide
CID 43398638
N-(1-hydroxy-2-methylpropan-2-yl)-2-(2-nitroanilino)acetamide
CID 110000865
N-cyclopropyl-2-[methyl-[2-(2-nitroanilino)-2-oxoethyl]amino]acetamide
CID 9053004
1-cyclohexyl-3-[2-(2-nitroanilino)ethyl]urea
CID 47009180
N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-phenylsulfanylacetamide
CID 11859507
2-(2-nitroanilino)-N-prop-2-ynylacetamide
CID 47401063
N-[2-(methylamino)propyl]-2-(2-nitroanilino)acetamide
CID 120826811

Frequently Asked Questions

What is the IUPAC name of N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(2-nitroanilino)acetamide?
The IUPAC name of N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(2-nitroanilino)acetamide (CID 102554767) is N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(2-nitroanilino)acetamide.
What is the SMILES notation for N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(2-nitroanilino)acetamide?
The canonical SMILES for N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(2-nitroanilino)acetamide is CN1C2CCCC1CC(NC(=O)CNc1ccccc1[N+](=O)[O-])C2.
What is the InChIKey of N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(2-nitroanilino)acetamide?
The InChIKey is URJCHXCGLFBZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3/c1-20-13-5-4-6-14(20)10-12(9-13)19-17(22)11-18-15-7-2-3-8-16(15)21(23)24/h2-3,7-8,12-14,18H,4-6,9-11H2,1H3,(H,19,22).
What are the key properties of N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(2-nitroanilino)acetamide?
N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(2-nitroanilino)acetamide has a molecular weight of 332.40 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(2-nitroanilino)acetamide is sourced from PubChem (CID 102554767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).