N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)phenyl]-2-nitrobenzamide;hydrochloride

C20H23ClN4O3 — CID 68565683

IUPACN-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)phenyl]-2-nitrobenzamide;hydrochloride
SMILESCl.O=C(Nc1ccc(N2CCN3CCC2CC3)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H22N4O3.ClH/c25-20(18-3-1-2-4-19(18)24(26)27)21-15-5-7-16(8-6-15)23-14-13-22-11-9-17(23)10-12-22;/h1-8,17H,9-14H2,(H,21,25);1H
InChIKeyZWMUCFBCMATSJH-UHFFFAOYSA-N
MW402.88 g/mol
LogP3.55
Rot. Bonds4

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

N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)phenyl]-2-nitrobenzamide;hydrochloride (PubChem CID 68565683) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)phenyl]-2-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)phenyl]-2-nitrobenzamide;hydrochloride
PubChem CID68565683
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC NameN-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)phenyl]-2-nitrobenzamide;hydrochloride
SMILESCl.O=C(Nc1ccc(N2CCN3CCC2CC3)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H22N4O3.ClH/c25-20(18-3-1-2-4-19(18)24(26)27)21-15-5-7-16(8-6-15)23-14-13-22-11-9-17(23)10-12-22;/h1-8,17H,9-14H2,(H,21,25);1H
InChIKeyZWMUCFBCMATSJH-UHFFFAOYSA-N
XLogP3.55
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.55
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'}

Analyze N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)phenyl]-2-nitrobenzamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-N-methyl-2-nitrobenzamide
CID 67115026
2-nitro-N-(4-phenylphenyl)benzamide
CID 3096329
2-nitro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
CID 17050169
N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-nitrobenzamide
CID 3425703
2-methyl-N-[4-(2-methylpiperidin-1-yl)phenyl]-3-nitrobenzamide
CID 17102844
2-nitro-N-[4-[4-[(2-nitrobenzoyl)amino]phenoxy]phenyl]benzamide
CID 2832157
2-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 5181244
N-(4-cyclopentylsulfanylphenyl)-2-nitrobenzamide
CID 37400579
2-nitro-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 3988636
N-(4-formylphenyl)-2-nitrobenzamide
CID 25179247
2-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 925691
2-nitro-N-pyridin-4-ylbenzamide
CID 766646

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)phenyl]-2-nitrobenzamide;hydrochloride?
The IUPAC name of N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)phenyl]-2-nitrobenzamide;hydrochloride (CID 68565683) is N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)phenyl]-2-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)phenyl]-2-nitrobenzamide;hydrochloride?
The canonical SMILES for N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)phenyl]-2-nitrobenzamide;hydrochloride is Cl.O=C(Nc1ccc(N2CCN3CCC2CC3)cc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)phenyl]-2-nitrobenzamide;hydrochloride?
The InChIKey is ZWMUCFBCMATSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3.ClH/c25-20(18-3-1-2-4-19(18)24(26)27)21-15-5-7-16(8-6-15)23-14-13-22-11-9-17(23)10-12-22;/h1-8,17H,9-14H2,(H,21,25);1H.
What are the key properties of N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)phenyl]-2-nitrobenzamide;hydrochloride?
N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)phenyl]-2-nitrobenzamide;hydrochloride has a molecular weight of 402.88 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)phenyl]-2-nitrobenzamide;hydrochloride is sourced from PubChem (CID 68565683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).