(2S)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2,4-dichlorophenyl)propanamide

C15H20Cl2N3O+ — CID 8717156

IUPAC(2S)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2,4-dichlorophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Cl)cc1Cl)[N+]12CCN(CC1)CC2
InChIInChI=1S/C15H19Cl2N3O/c1-11(20-7-4-19(5-8-20)6-9-20)15(21)18-14-3-2-12(16)10-13(14)17/h2-3,10-11H,4-9H2,1H3/p+1/t11-/m0/s1
InChIKeyWSSPHPMXHKHUHL-NSHDSACASA-O
MW329.25 g/mol
LogP2.47
Rot. Bonds3

About (2S)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2,4-dichlorophenyl)propanamide

(2S)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2,4-dichlorophenyl)propanamide (PubChem CID 8717156) has the molecular formula C15H20Cl2N3O+ and a molecular weight of 329.25 g/mol. Its IUPAC name is (2S)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2,4-dichlorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2,4-dichlorophenyl)propanamide
PubChem CID8717156
Molecular FormulaC15H20Cl2N3O+
Molecular Weight329.25 g/mol
Exact Mass328.10
IUPAC Name(2S)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2,4-dichlorophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Cl)cc1Cl)[N+]12CCN(CC1)CC2
InChIInChI=1S/C15H19Cl2N3O/c1-11(20-7-4-19(5-8-20)6-9-20)15(21)18-14-3-2-12(16)10-13(14)17/h2-3,10-11H,4-9H2,1H3/p+1/t11-/m0/s1
InChIKeyWSSPHPMXHKHUHL-NSHDSACASA-O
XLogP2.47
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.25
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(4-acetylpiperazin-1-yl)-N-(2,4-dichlorophenyl)propanamide
CID 2690225
N-(2,4-dichlorophenyl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]propanamide
CID 111114146
(2S)-N-(2,4-dichlorophenyl)-2-methylpentanamide
CID 884870
(2S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2,4-dichlorophenyl)propanamide
CID 7858169
(2R)-N-(2,4-dichlorophenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propanamide
CID 98319171
2-(4-chlorophenyl)sulfanyl-N-(2,4-dichlorophenyl)propanamide
CID 2865382
N-(2,4-dichlorophenyl)-2-(2,6-dimethylmorpholin-4-yl)propanamide
CID 3893745
N-(2,4-dichlorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 46800951
N'-butan-2-yl-N-(2,4-dichlorophenyl)propanediamide
CID 108941910
methyl 2-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylpropanoate
CID 78842724
1-(2,4-dichlorophenyl)-3-hydroxyurea
CID 4295489
(3R)-N-(2,4-dichlorophenyl)-3-piperidin-1-ylbutanamide
CID 76959171

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2,4-dichlorophenyl)propanamide?
The IUPAC name of (2S)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2,4-dichlorophenyl)propanamide (CID 8717156) is (2S)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2,4-dichlorophenyl)propanamide.
What is the SMILES notation for (2S)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2,4-dichlorophenyl)propanamide?
The canonical SMILES for (2S)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2,4-dichlorophenyl)propanamide is C[C@@H](C(=O)Nc1ccc(Cl)cc1Cl)[N+]12CCN(CC1)CC2.
What is the InChIKey of (2S)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2,4-dichlorophenyl)propanamide?
The InChIKey is WSSPHPMXHKHUHL-NSHDSACASA-O. The full InChI is InChI=1S/C15H19Cl2N3O/c1-11(20-7-4-19(5-8-20)6-9-20)15(21)18-14-3-2-12(16)10-13(14)17/h2-3,10-11H,4-9H2,1H3/p+1/t11-/m0/s1.
What are the key properties of (2S)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2,4-dichlorophenyl)propanamide?
(2S)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2,4-dichlorophenyl)propanamide has a molecular weight of 329.25 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2,4-dichlorophenyl)propanamide is sourced from PubChem (CID 8717156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).