N-(8-azabicyclo[3.2.1]octan-3-yl)-4-(benzylamino)-3-nitrobenzamide;hydrochloride

C21H25ClN4O3 — CID 119459195

IUPACN-(8-azabicyclo[3.2.1]octan-3-yl)-4-(benzylamino)-3-nitrobenzamide;hydrochloride
SMILESCl.O=C(NC1CC2CCC(C1)N2)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H24N4O3.ClH/c26-21(24-18-11-16-7-8-17(12-18)23-16)15-6-9-19(20(10-15)25(27)28)22-13-14-4-2-1-3-5-14;/h1-6,9-10,16-18,22-23H,7-8,11-13H2,(H,24,26);1H
InChIKeyWICBBNVKHKVNEX-UHFFFAOYSA-N
MW416.91 g/mol
LogP3.64
Rot. Bonds6

About N-(8-azabicyclo[3.2.1]octan-3-yl)-4-(benzylamino)-3-nitrobenzamide;hydrochloride

N-(8-azabicyclo[3.2.1]octan-3-yl)-4-(benzylamino)-3-nitrobenzamide;hydrochloride (PubChem CID 119459195) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is N-(8-azabicyclo[3.2.1]octan-3-yl)-4-(benzylamino)-3-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-(8-azabicyclo[3.2.1]octan-3-yl)-4-(benzylamino)-3-nitrobenzamide;hydrochloride
PubChem CID119459195
Molecular FormulaC21H25ClN4O3
Molecular Weight416.91 g/mol
Exact Mass416.16
IUPAC NameN-(8-azabicyclo[3.2.1]octan-3-yl)-4-(benzylamino)-3-nitrobenzamide;hydrochloride
SMILESCl.O=C(NC1CC2CCC(C1)N2)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H24N4O3.ClH/c26-21(24-18-11-16-7-8-17(12-18)23-16)15-6-9-19(20(10-15)25(27)28)22-13-14-4-2-1-3-5-14;/h1-6,9-10,16-18,22-23H,7-8,11-13H2,(H,24,26);1H
InChIKeyWICBBNVKHKVNEX-UHFFFAOYSA-N
XLogP3.64
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 53.64
H-Bond Donors ≤ 53
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

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CID 119453893
4-(benzylamino)-N-methyl-3-nitrobenzamide
CID 78906795
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
CID 119455434
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-methylsulfanyl-3-nitrobenzamide
CID 119458125
4-(benzylamino)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-nitrobenzamide
CID 120946957
4-(benzylamino)-N-(2-methoxyethyl)-3-nitrobenzamide
CID 35864190
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-nitrobenzamide
CID 61237722
N-cyclopropyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-nitrobenzamide
CID 51300912
4-(benzylamino)-N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 110887436
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 119455217
N-cyclopropyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-3-nitrobenzamide
CID 133286961
4-[(1-benzyl-3-phenylpyrazol-4-yl)methylamino]-N-cyclopropyl-3-nitrobenzamide
CID 42063019

Frequently Asked Questions

What is the IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-4-(benzylamino)-3-nitrobenzamide;hydrochloride?
The IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-4-(benzylamino)-3-nitrobenzamide;hydrochloride (CID 119459195) is N-(8-azabicyclo[3.2.1]octan-3-yl)-4-(benzylamino)-3-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-(8-azabicyclo[3.2.1]octan-3-yl)-4-(benzylamino)-3-nitrobenzamide;hydrochloride?
The canonical SMILES for N-(8-azabicyclo[3.2.1]octan-3-yl)-4-(benzylamino)-3-nitrobenzamide;hydrochloride is Cl.O=C(NC1CC2CCC(C1)N2)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(8-azabicyclo[3.2.1]octan-3-yl)-4-(benzylamino)-3-nitrobenzamide;hydrochloride?
The InChIKey is WICBBNVKHKVNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3.ClH/c26-21(24-18-11-16-7-8-17(12-18)23-16)15-6-9-19(20(10-15)25(27)28)22-13-14-4-2-1-3-5-14;/h1-6,9-10,16-18,22-23H,7-8,11-13H2,(H,24,26);1H.
What are the key properties of N-(8-azabicyclo[3.2.1]octan-3-yl)-4-(benzylamino)-3-nitrobenzamide;hydrochloride?
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-(benzylamino)-3-nitrobenzamide;hydrochloride has a molecular weight of 416.91 g/mol, XLogP of 3.64, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-azabicyclo[3.2.1]octan-3-yl)-4-(benzylamino)-3-nitrobenzamide;hydrochloride is sourced from PubChem (CID 119459195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).