(4-amino-4-oxo-3,3-diphenylbutyl)-ethyl-dimethylazanium

C20H27N2O+ — CID 8277

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IUPAC(4-amino-4-oxo-3,3-diphenylbutyl)-ethyl-dimethylazanium
SMILESCC[N+](C)(C)CCC(C(N)=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H26N2O/c1-4-22(2,3)16-15-20(19(21)23,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,4,15-16H2,1-3H3,(H-,21,23)/p+1
InChIKeyKFZMXOLSYABOSE-UHFFFAOYSA-O
MW311.45 g/mol
LogP2.94
Rot. Bonds7

About (4-amino-4-oxo-3,3-diphenylbutyl)-ethyl-dimethylazanium

(4-amino-4-oxo-3,3-diphenylbutyl)-ethyl-dimethylazanium (PubChem CID 8277) has the molecular formula C20H27N2O+ and a molecular weight of 311.45 g/mol. Its IUPAC name is (4-amino-4-oxo-3,3-diphenylbutyl)-ethyl-dimethylazanium.

Molecular Properties

Compound Name(4-amino-4-oxo-3,3-diphenylbutyl)-ethyl-dimethylazanium
PubChem CID8277
Molecular FormulaC20H27N2O+
Molecular Weight311.45 g/mol
Exact Mass311.21
IUPAC Name(4-amino-4-oxo-3,3-diphenylbutyl)-ethyl-dimethylazanium
SMILESCC[N+](C)(C)CCC(C(N)=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H26N2O/c1-4-22(2,3)16-15-20(19(21)23,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,4,15-16H2,1-3H3,(H-,21,23)/p+1
InChIKeyKFZMXOLSYABOSE-UHFFFAOYSA-O
XLogP2.94
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.94
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

(4-amino-4-oxo-3,3-diphenylbutyl)-diethyl-propan-2-ylazanium bromide
CID 3026418
(4-amino-4-oxo-3,3-diphenylbutyl)-tri(propan-2-yl)azanium bromide
CID 3026428
2,2-diphenylhexanamide;hydrochloride
CID 142429226
5-methyl-2,2-diphenylhexanamide;hydrochloride
CID 175870176
2-(4-methylphenyl)-2-phenylhexanamide;hydrochloride
CID 142429224
2-[(5-amino-5-oxo-4,4-diphenylpentyl)-(carboxymethyl)amino]acetic acid
CID 20556756
2-[(6-amino-6-oxo-5,5-diphenylhexyl)-(carboxymethyl)amino]acetic acid
CID 20556762
(4R)-4-(dimethylamino)-2,2-diphenylpentanamide
CID 51382597
(9Z,12Z)-2,2-diphenyloctadeca-9,12-dienamide
CID 122703905
(4-cyclopentyl-4-hydroxy-3-oxo-4-phenylbutyl)-ethyl-dimethylazanium chloride
CID 10088596
2,2-diphenyl-4-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)butanamide
CID 3031584
2,2-diphenyl-4-(1-propan-2-ylpyrrolidin-1-ium-1-yl)butanamide
CID 3031579

Frequently Asked Questions

What is the IUPAC name of (4-amino-4-oxo-3,3-diphenylbutyl)-ethyl-dimethylazanium?
The IUPAC name of (4-amino-4-oxo-3,3-diphenylbutyl)-ethyl-dimethylazanium (CID 8277) is (4-amino-4-oxo-3,3-diphenylbutyl)-ethyl-dimethylazanium.
What is the SMILES notation for (4-amino-4-oxo-3,3-diphenylbutyl)-ethyl-dimethylazanium?
The canonical SMILES for (4-amino-4-oxo-3,3-diphenylbutyl)-ethyl-dimethylazanium is CC[N+](C)(C)CCC(C(N)=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (4-amino-4-oxo-3,3-diphenylbutyl)-ethyl-dimethylazanium?
The InChIKey is KFZMXOLSYABOSE-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H26N2O/c1-4-22(2,3)16-15-20(19(21)23,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,4,15-16H2,1-3H3,(H-,21,23)/p+1.
What are the key properties of (4-amino-4-oxo-3,3-diphenylbutyl)-ethyl-dimethylazanium?
(4-amino-4-oxo-3,3-diphenylbutyl)-ethyl-dimethylazanium has a molecular weight of 311.45 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-4-oxo-3,3-diphenylbutyl)-ethyl-dimethylazanium is sourced from PubChem (CID 8277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).