N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[(Z)-N'-hydroxycarbamimidoyl]benzamide

C15H20N4O2 — CID 43156107

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-3-[(Z)-N'-hydroxycarbamimidoyl]benzamide
SMILESN/C(=N\O)c1cccc(C(=O)NC2CN3CCC2CC3)c1
InChIInChI=1S/C15H20N4O2/c16-14(18-21)11-2-1-3-12(8-11)15(20)17-13-9-19-6-4-10(13)5-7-19/h1-3,8,10,13,21H,4-7,9H2,(H2,16,18)(H,17,20)
InChIKeyUQLXQGOLALCEKR-UHFFFAOYSA-N
MW288.35 g/mol
LogP0.61
Rot. Bonds3

About N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[(Z)-N'-hydroxycarbamimidoyl]benzamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[(Z)-N'-hydroxycarbamimidoyl]benzamide (PubChem CID 43156107) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[(Z)-N'-hydroxycarbamimidoyl]benzamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-3-[(Z)-N'-hydroxycarbamimidoyl]benzamide
PubChem CID43156107
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-3-[(Z)-N'-hydroxycarbamimidoyl]benzamide
SMILESN/C(=N\O)c1cccc(C(=O)NC2CN3CCC2CC3)c1
InChIInChI=1S/C15H20N4O2/c16-14(18-21)11-2-1-3-12(8-11)15(20)17-13-9-19-6-4-10(13)5-7-19/h1-3,8,10,13,21H,4-7,9H2,(H2,16,18)(H,17,20)
InChIKeyUQLXQGOLALCEKR-UHFFFAOYSA-N
XLogP0.61
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(aminomethyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18069977
N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide;hydrochloride
CID 19766290
3-(N'-hydroxycarbamimidoyl)-N-(2-methylcyclopentyl)benzamide
CID 76993606
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(3,5-dichlorophenyl)benzamide
CID 23599460
N-(1-azabicyclo[2.2.2]octan-3-yl)phenazine-2-carboxamide
CID 12985341
3-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenoxy]benzamide
CID 18337457
4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzamide
CID 16787826
4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-iodobenzamide
CID 58932943
3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-methylbenzamide
CID 16793700
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(125I)iodo(125I)benzamide
CID 11325679
N-(1-azabicyclo[2.2.2]octan-3-yl)-8-chloronaphthalene-2-carboxamide
CID 22243458
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-benzothiophene-5-carboxamide
CID 23529193

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[(Z)-N'-hydroxycarbamimidoyl]benzamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[(Z)-N'-hydroxycarbamimidoyl]benzamide (CID 43156107) is N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[(Z)-N'-hydroxycarbamimidoyl]benzamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[(Z)-N'-hydroxycarbamimidoyl]benzamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[(Z)-N'-hydroxycarbamimidoyl]benzamide is N/C(=N\O)c1cccc(C(=O)NC2CN3CCC2CC3)c1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[(Z)-N'-hydroxycarbamimidoyl]benzamide?
The InChIKey is UQLXQGOLALCEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c16-14(18-21)11-2-1-3-12(8-11)15(20)17-13-9-19-6-4-10(13)5-7-19/h1-3,8,10,13,21H,4-7,9H2,(H2,16,18)(H,17,20).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[(Z)-N'-hydroxycarbamimidoyl]benzamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[(Z)-N'-hydroxycarbamimidoyl]benzamide has a molecular weight of 288.35 g/mol, XLogP of 0.61, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[(Z)-N'-hydroxycarbamimidoyl]benzamide is sourced from PubChem (CID 43156107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).