N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-nitrobenzamide

C14H18N4O3 — CID 90567495

IUPACN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-nitrobenzamide
SMILESO=C(NCC1CN2CCN1CC2)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H18N4O3/c19-14(11-2-1-3-12(8-11)18(20)21)15-9-13-10-16-4-6-17(13)7-5-16/h1-3,8,13H,4-7,9-10H2,(H,15,19)
InChIKeyVCKVLILIDZPCEA-UHFFFAOYSA-N
MW290.32 g/mol
LogP0.32
Rot. Bonds4

About N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-nitrobenzamide

N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-nitrobenzamide (PubChem CID 90567495) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-nitrobenzamide
PubChem CID90567495
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC NameN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-nitrobenzamide
SMILESO=C(NCC1CN2CCN1CC2)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H18N4O3/c19-14(11-2-1-3-12(8-11)18(20)21)15-9-13-10-16-4-6-17(13)7-5-16/h1-3,8,13H,4-7,9-10H2,(H,15,19)
InChIKeyVCKVLILIDZPCEA-UHFFFAOYSA-N
XLogP0.32
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.32
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-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-(trifluoromethyl)benzamide
CID 90567503
3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 966750
N-(bromomethyl)-3-nitrobenzamide
CID 152767931
N-benzyl-3-nitro(11C)benzamide
CID 71606846
N-[(2-bromocyclopentyl)methyl]-3-nitrobenzamide
CID 114313737
3-nitro-N-[(5-oxo-1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 16918248
N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 737682
3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830
N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-nitrobenzamide
CID 42887586
N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-nitrobenzamide
CID 51525726
3-nitro-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 94099347
N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64994183

Frequently Asked Questions

What is the IUPAC name of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-nitrobenzamide?
The IUPAC name of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-nitrobenzamide (CID 90567495) is N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-nitrobenzamide.
What is the SMILES notation for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-nitrobenzamide?
The canonical SMILES for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-nitrobenzamide is O=C(NCC1CN2CCN1CC2)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-nitrobenzamide?
The InChIKey is VCKVLILIDZPCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c19-14(11-2-1-3-12(8-11)18(20)21)15-9-13-10-16-4-6-17(13)7-5-16/h1-3,8,13H,4-7,9-10H2,(H,15,19).
What are the key properties of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-nitrobenzamide?
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-nitrobenzamide has a molecular weight of 290.32 g/mol, XLogP of 0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-nitrobenzamide is sourced from PubChem (CID 90567495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).