2-[[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetyl]amino]-N-phenylbenzamide

C21H25N4O2+ — CID 8717333

IUPAC2-[[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetyl]amino]-N-phenylbenzamide
SMILESO=C(C[N+]12CCN(CC1)CC2)Nc1ccccc1C(=O)Nc1ccccc1
InChIInChI=1S/C21H24N4O2/c26-20(16-25-13-10-24(11-14-25)12-15-25)23-19-9-5-4-8-18(19)21(27)22-17-6-2-1-3-7-17/h1-9H,10-16H2,(H-,22,23,26,27)/p+1
InChIKeyDAJVCJXPBGUGSL-UHFFFAOYSA-O
MW365.46 g/mol
LogP2.02
Rot. Bonds5

About 2-[[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetyl]amino]-N-phenylbenzamide

2-[[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetyl]amino]-N-phenylbenzamide (PubChem CID 8717333) has the molecular formula C21H25N4O2+ and a molecular weight of 365.46 g/mol. Its IUPAC name is 2-[[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetyl]amino]-N-phenylbenzamide.

Molecular Properties

Compound Name2-[[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetyl]amino]-N-phenylbenzamide
PubChem CID8717333
Molecular FormulaC21H25N4O2+
Molecular Weight365.46 g/mol
Exact Mass365.20
IUPAC Name2-[[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetyl]amino]-N-phenylbenzamide
SMILESO=C(C[N+]12CCN(CC1)CC2)Nc1ccccc1C(=O)Nc1ccccc1
InChIInChI=1S/C21H24N4O2/c26-20(16-25-13-10-24(11-14-25)12-15-25)23-19-9-5-4-8-18(19)21(27)22-17-6-2-1-3-7-17/h1-9H,10-16H2,(H-,22,23,26,27)/p+1
InChIKeyDAJVCJXPBGUGSL-UHFFFAOYSA-O
XLogP2.02
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-N-phenylbenzamide
CID 2535366
2-[[2-(phenylcarbamoyl)phenyl]carbamoyl]benzoic acid
CID 1008649
2-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-N-phenylbenzamide
CID 31480918
2-(butanoylamino)-N-phenylbenzamide
CID 676008
N-phenyl-2-[[2-(phenylcarbamoyl)phenyl]carbamoylamino]benzamide
CID 139684594
2-[[2-(4-acetylpiperazin-1-ium-1-yl)acetyl]amino]-N-phenylbenzamide
CID 7833202
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-pyridin-2-ylacetamide
CID 21340598
4-[[2-(propanoylamino)benzoyl]amino]benzoic acid
CID 2232955
2-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]acetyl]amino]-N-phenylbenzamide
CID 46551898
2-hydrazinyl-N-phenylbenzamide
CID 12569370
2-[[2-[(3aS,7aS)-7-oxo-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-1-yl]acetyl]amino]-N-phenylbenzamide
CID 100904417
benzhydryl-[2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl]azanium
CID 2549153

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetyl]amino]-N-phenylbenzamide?
The IUPAC name of 2-[[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetyl]amino]-N-phenylbenzamide (CID 8717333) is 2-[[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetyl]amino]-N-phenylbenzamide.
What is the SMILES notation for 2-[[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetyl]amino]-N-phenylbenzamide?
The canonical SMILES for 2-[[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetyl]amino]-N-phenylbenzamide is O=C(C[N+]12CCN(CC1)CC2)Nc1ccccc1C(=O)Nc1ccccc1.
What is the InChIKey of 2-[[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetyl]amino]-N-phenylbenzamide?
The InChIKey is DAJVCJXPBGUGSL-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24N4O2/c26-20(16-25-13-10-24(11-14-25)12-15-25)23-19-9-5-4-8-18(19)21(27)22-17-6-2-1-3-7-17/h1-9H,10-16H2,(H-,22,23,26,27)/p+1.
What are the key properties of 2-[[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetyl]amino]-N-phenylbenzamide?
2-[[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetyl]amino]-N-phenylbenzamide has a molecular weight of 365.46 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetyl]amino]-N-phenylbenzamide is sourced from PubChem (CID 8717333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).