2,2-diphenyl-4-(1-propan-2-ylpyrrolidin-1-ium-1-yl)butanamide

C23H31N2O+ — CID 3031579

IUPAC2,2-diphenyl-4-(1-propan-2-ylpyrrolidin-1-ium-1-yl)butanamide
SMILESCC(C)[N+]1(CCC(C(N)=O)(c2ccccc2)c2ccccc2)CCCC1
InChIInChI=1S/C23H30N2O/c1-19(2)25(16-9-10-17-25)18-15-23(22(24)26,20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,19H,9-10,15-18H2,1-2H3,(H-,24,26)/p+1
InChIKeyWIIYQYZDOOSCEP-UHFFFAOYSA-O
MW351.51 g/mol
LogP3.87
Rot. Bonds7

About 2,2-diphenyl-4-(1-propan-2-ylpyrrolidin-1-ium-1-yl)butanamide

2,2-diphenyl-4-(1-propan-2-ylpyrrolidin-1-ium-1-yl)butanamide (PubChem CID 3031579) has the molecular formula C23H31N2O+ and a molecular weight of 351.51 g/mol. Its IUPAC name is 2,2-diphenyl-4-(1-propan-2-ylpyrrolidin-1-ium-1-yl)butanamide.

Molecular Properties

Compound Name2,2-diphenyl-4-(1-propan-2-ylpyrrolidin-1-ium-1-yl)butanamide
PubChem CID3031579
Molecular FormulaC23H31N2O+
Molecular Weight351.51 g/mol
Exact Mass351.24
IUPAC Name2,2-diphenyl-4-(1-propan-2-ylpyrrolidin-1-ium-1-yl)butanamide
SMILESCC(C)[N+]1(CCC(C(N)=O)(c2ccccc2)c2ccccc2)CCCC1
InChIInChI=1S/C23H30N2O/c1-19(2)25(16-9-10-17-25)18-15-23(22(24)26,20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,19H,9-10,15-18H2,1-2H3,(H-,24,26)/p+1
InChIKeyWIIYQYZDOOSCEP-UHFFFAOYSA-O
XLogP3.87
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
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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Frequently Asked Questions

What is the IUPAC name of 2,2-diphenyl-4-(1-propan-2-ylpyrrolidin-1-ium-1-yl)butanamide?
The IUPAC name of 2,2-diphenyl-4-(1-propan-2-ylpyrrolidin-1-ium-1-yl)butanamide (CID 3031579) is 2,2-diphenyl-4-(1-propan-2-ylpyrrolidin-1-ium-1-yl)butanamide.
What is the SMILES notation for 2,2-diphenyl-4-(1-propan-2-ylpyrrolidin-1-ium-1-yl)butanamide?
The canonical SMILES for 2,2-diphenyl-4-(1-propan-2-ylpyrrolidin-1-ium-1-yl)butanamide is CC(C)[N+]1(CCC(C(N)=O)(c2ccccc2)c2ccccc2)CCCC1.
What is the InChIKey of 2,2-diphenyl-4-(1-propan-2-ylpyrrolidin-1-ium-1-yl)butanamide?
The InChIKey is WIIYQYZDOOSCEP-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H30N2O/c1-19(2)25(16-9-10-17-25)18-15-23(22(24)26,20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,19H,9-10,15-18H2,1-2H3,(H-,24,26)/p+1.
What are the key properties of 2,2-diphenyl-4-(1-propan-2-ylpyrrolidin-1-ium-1-yl)butanamide?
2,2-diphenyl-4-(1-propan-2-ylpyrrolidin-1-ium-1-yl)butanamide has a molecular weight of 351.51 g/mol, XLogP of 3.87, 7 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-propan-2-ylpyrrolidin-1-ium-1-yl)butanamide is sourced from PubChem (CID 3031579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).