4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-N-methyl-2-nitrobenzamide

C15H20N4O3 — CID 67115026

IUPAC4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-N-methyl-2-nitrobenzamide
SMILESCNC(=O)c1ccc(N2CCN3CCC2CC3)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N4O3/c1-16-15(20)13-3-2-12(10-14(13)19(21)22)18-9-8-17-6-4-11(18)5-7-17/h2-3,10-11H,4-9H2,1H3,(H,16,20)
InChIKeyKHJGZFUJLFVDKM-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.24
Rot. Bonds3

About 4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-N-methyl-2-nitrobenzamide

4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-N-methyl-2-nitrobenzamide (PubChem CID 67115026) has the molecular formula C15H20N4O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is 4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-N-methyl-2-nitrobenzamide.

Molecular Properties

Compound Name4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-N-methyl-2-nitrobenzamide
PubChem CID67115026
Molecular FormulaC15H20N4O3
Molecular Weight304.35 g/mol
Exact Mass304.15
IUPAC Name4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-N-methyl-2-nitrobenzamide
SMILESCNC(=O)c1ccc(N2CCN3CCC2CC3)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N4O3/c1-16-15(20)13-3-2-12(10-14(13)19(21)22)18-9-8-17-6-4-11(18)5-7-17/h2-3,10-11H,4-9H2,1H3,(H,16,20)
InChIKeyKHJGZFUJLFVDKM-UHFFFAOYSA-N
XLogP1.24
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.24
H-Bond Donors ≤ 51
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-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)phenyl]-2-nitrobenzamide;hydrochloride
CID 68565683
1-[4-(2,4-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone
CID 104529646
1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-nitrophenyl]ethanone
CID 104529601
1-[4-(2,3-dimethylpiperidin-1-yl)-2-nitrophenyl]ethanone
CID 104529643
N-methyl-2-nitro-4-(trifluoromethyl)benzamide
CID 134085755
2-nitro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)benzoic acid
CID 66736354
5-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-N-methyl-2-nitrobenzamide
CID 94797085
2-nitro-4-(4-propan-2-ylpiperidin-1-yl)benzoic acid
CID 103496581
4-[4-(dimethylamino)piperidin-1-yl]-2-nitrobenzoyl chloride
CID 142790924
4-(4-hydroxypiperidin-1-yl)-N-methyl-3-nitrobenzamide
CID 47370355
1-[2-nitro-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]ethanone
CID 114593629
1-[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrophenyl]ethanone
CID 104613698

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-N-methyl-2-nitrobenzamide?
The IUPAC name of 4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-N-methyl-2-nitrobenzamide (CID 67115026) is 4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-N-methyl-2-nitrobenzamide.
What is the SMILES notation for 4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-N-methyl-2-nitrobenzamide?
The canonical SMILES for 4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-N-methyl-2-nitrobenzamide is CNC(=O)c1ccc(N2CCN3CCC2CC3)cc1[N+](=O)[O-].
What is the InChIKey of 4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-N-methyl-2-nitrobenzamide?
The InChIKey is KHJGZFUJLFVDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3/c1-16-15(20)13-3-2-12(10-14(13)19(21)22)18-9-8-17-6-4-11(18)5-7-17/h2-3,10-11H,4-9H2,1H3,(H,16,20).
What are the key properties of 4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-N-methyl-2-nitrobenzamide?
4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-N-methyl-2-nitrobenzamide has a molecular weight of 304.35 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-N-methyl-2-nitrobenzamide is sourced from PubChem (CID 67115026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).