2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(5-chloro-2-phenoxyphenyl)acetamide

C20H23ClN3O2+ — CID 4798441

IUPAC2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(5-chloro-2-phenoxyphenyl)acetamide
SMILESO=C(C[N+]12CCN(CC1)CC2)Nc1cc(Cl)ccc1Oc1ccccc1
InChIInChI=1S/C20H22ClN3O2/c21-16-6-7-19(26-17-4-2-1-3-5-17)18(14-16)22-20(25)15-24-11-8-23(9-12-24)10-13-24/h1-7,14H,8-13,15H2/p+1
InChIKeyLLRLWULZNDYTPT-UHFFFAOYSA-O
MW372.88 g/mol
LogP3.22
Rot. Bonds5

About 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(5-chloro-2-phenoxyphenyl)acetamide

2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(5-chloro-2-phenoxyphenyl)acetamide (PubChem CID 4798441) has the molecular formula C20H23ClN3O2+ and a molecular weight of 372.88 g/mol. Its IUPAC name is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(5-chloro-2-phenoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(5-chloro-2-phenoxyphenyl)acetamide
PubChem CID4798441
Molecular FormulaC20H23ClN3O2+
Molecular Weight372.88 g/mol
Exact Mass372.15
IUPAC Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(5-chloro-2-phenoxyphenyl)acetamide
SMILESO=C(C[N+]12CCN(CC1)CC2)Nc1cc(Cl)ccc1Oc1ccccc1
InChIInChI=1S/C20H22ClN3O2/c21-16-6-7-19(26-17-4-2-1-3-5-17)18(14-16)22-20(25)15-24-11-8-23(9-12-24)10-13-24/h1-7,14H,8-13,15H2/p+1
InChIKeyLLRLWULZNDYTPT-UHFFFAOYSA-O
XLogP3.22
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.88
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-2-phenoxyphenyl)-3-phenylpropanamide
CID 2212566
1-[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 2399286
N-(5-chloro-2-phenoxyphenyl)benzamide
CID 956230
N-(5-chloro-2-phenoxyphenyl)-2-(2-methylpiperidin-1-yl)acetamide
CID 16554809
N-(5-chloro-2-phenoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 3512680
3-(2-chlorophenoxy)-N-(5-chloro-2-phenoxyphenyl)propanamide
CID 108789526
2-(4-acetamidophenyl)sulfanyl-N-(5-chloro-2-phenoxyphenyl)acetamide
CID 24676484
(3R)-1-[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl]piperidine-3-carboxamide
CID 9304566
1-[(5-chloro-2-phenoxyphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 90459455
[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 2-fluorobenzoate
CID 4853195
N-(5-chloro-2-phenoxyphenyl)-2-(2-propoxyphenoxy)acetamide
CID 18277509
N-(5-chloro-2-phenoxyphenyl)-3-(2,6-dimethoxyphenyl)propanamide
CID 100789597

Frequently Asked Questions

What is the IUPAC name of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(5-chloro-2-phenoxyphenyl)acetamide?
The IUPAC name of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(5-chloro-2-phenoxyphenyl)acetamide (CID 4798441) is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(5-chloro-2-phenoxyphenyl)acetamide.
What is the SMILES notation for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(5-chloro-2-phenoxyphenyl)acetamide?
The canonical SMILES for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(5-chloro-2-phenoxyphenyl)acetamide is O=C(C[N+]12CCN(CC1)CC2)Nc1cc(Cl)ccc1Oc1ccccc1.
What is the InChIKey of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(5-chloro-2-phenoxyphenyl)acetamide?
The InChIKey is LLRLWULZNDYTPT-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22ClN3O2/c21-16-6-7-19(26-17-4-2-1-3-5-17)18(14-16)22-20(25)15-24-11-8-23(9-12-24)10-13-24/h1-7,14H,8-13,15H2/p+1.
What are the key properties of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(5-chloro-2-phenoxyphenyl)acetamide?
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(5-chloro-2-phenoxyphenyl)acetamide has a molecular weight of 372.88 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(5-chloro-2-phenoxyphenyl)acetamide is sourced from PubChem (CID 4798441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).