2,2-diphenyl-4-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)butanamide

C23H31N2O+ — CID 3031584

IUPAC2,2-diphenyl-4-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)butanamide
SMILESCC1CCC(C)[N+]1(C)CCC(C(N)=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H30N2O/c1-18-14-15-19(2)25(18,3)17-16-23(22(24)26,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,18-19H,14-17H2,1-3H3,(H-,24,26)/p+1
InChIKeySZTONHWCWMFMBN-UHFFFAOYSA-O
MW351.51 g/mol
LogP3.87
Rot. Bonds6

About 2,2-diphenyl-4-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)butanamide

2,2-diphenyl-4-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)butanamide (PubChem CID 3031584) has the molecular formula C23H31N2O+ and a molecular weight of 351.51 g/mol. Its IUPAC name is 2,2-diphenyl-4-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)butanamide.

Molecular Properties

Compound Name2,2-diphenyl-4-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)butanamide
PubChem CID3031584
Molecular FormulaC23H31N2O+
Molecular Weight351.51 g/mol
Exact Mass351.24
IUPAC Name2,2-diphenyl-4-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)butanamide
SMILESCC1CCC(C)[N+]1(C)CCC(C(N)=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H30N2O/c1-18-14-15-19(2)25(18,3)17-16-23(22(24)26,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,18-19H,14-17H2,1-3H3,(H-,24,26)/p+1
InChIKeySZTONHWCWMFMBN-UHFFFAOYSA-O
XLogP3.87
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.51
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2-diphenyl-4-[(2S,6R)-1,2,6-trimethylpiperidin-1-ium-1-yl]butanamide
CID 92525899
4-(1-methylpiperidin-1-ium-1-yl)-2,2-diphenylbutanamide iodide
CID 3088093
2,2-diphenyl-4-(1-propan-2-ylpyrrolidin-1-ium-1-yl)butanamide
CID 3031579
2,2-diphenylhexanamide;hydrochloride
CID 142429226
5-methyl-2,2-diphenylhexanamide;hydrochloride
CID 175870176
(4-amino-4-oxo-3,3-diphenylbutyl)-ethyl-dimethylazanium
CID 8277
(4-amino-4-oxo-3,3-diphenylbutyl)-tri(propan-2-yl)azanium bromide
CID 3026428
2-(4-methylphenyl)-2-phenylhexanamide;hydrochloride
CID 142429224
(4-amino-4-oxo-3,3-diphenylbutyl)-diethyl-propan-2-ylazanium bromide
CID 3026418
2-(cyclopentylamino)-3-methoxy-2-phenylpropanamide
CID 103464910
4-morpholin-4-yl-2,2-diphenylbutanamide
CID 24840208
1-benzyl-1,2,5-trimethylpyrrolidin-1-ium
CID 89308180

Frequently Asked Questions

What is the IUPAC name of 2,2-diphenyl-4-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)butanamide?
The IUPAC name of 2,2-diphenyl-4-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)butanamide (CID 3031584) is 2,2-diphenyl-4-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)butanamide.
What is the SMILES notation for 2,2-diphenyl-4-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)butanamide?
The canonical SMILES for 2,2-diphenyl-4-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)butanamide is CC1CCC(C)[N+]1(C)CCC(C(N)=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2,2-diphenyl-4-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)butanamide?
The InChIKey is SZTONHWCWMFMBN-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H30N2O/c1-18-14-15-19(2)25(18,3)17-16-23(22(24)26,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,18-19H,14-17H2,1-3H3,(H-,24,26)/p+1.
What are the key properties of 2,2-diphenyl-4-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)butanamide?
2,2-diphenyl-4-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)butanamide has a molecular weight of 351.51 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diphenyl-4-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)butanamide is sourced from PubChem (CID 3031584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).