1-(2,2-diphenylacetyl)oxypropan-2-yl-diethylazanium chloride

C21H28ClNO2 — CID 17939

IUPAC1-(2,2-diphenylacetyl)oxypropan-2-yl-diethylazanium chloride
SMILESCC[NH+](CC)C(C)COC(=O)C(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C21H27NO2.ClH/c1-4-22(5-2)17(3)16-24-21(23)20(18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6-15,17,20H,4-5,16H2,1-3H3;1H
InChIKeyFNGXCBAGPGOKMN-UHFFFAOYSA-N
MW361.91 g/mol
LogP-0.32
Rot. Bonds8

About 1-(2,2-diphenylacetyl)oxypropan-2-yl-diethylazanium chloride

1-(2,2-diphenylacetyl)oxypropan-2-yl-diethylazanium chloride (PubChem CID 17939) has the molecular formula C21H28ClNO2 and a molecular weight of 361.91 g/mol. Its IUPAC name is 1-(2,2-diphenylacetyl)oxypropan-2-yl-diethylazanium chloride.

Molecular Properties

Compound Name1-(2,2-diphenylacetyl)oxypropan-2-yl-diethylazanium chloride
PubChem CID17939
Molecular FormulaC21H28ClNO2
Molecular Weight361.91 g/mol
Exact Mass361.18
IUPAC Name1-(2,2-diphenylacetyl)oxypropan-2-yl-diethylazanium chloride
SMILESCC[NH+](CC)C(C)COC(=O)C(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C21H27NO2.ClH/c1-4-22(5-2)17(3)16-24-21(23)20(18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6-15,17,20H,4-5,16H2,1-3H3;1H
InChIKeyFNGXCBAGPGOKMN-UHFFFAOYSA-N
XLogP-0.32
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.91
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Piperidolate
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Piperidolate Hydrochloride
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Butetamate
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Adiphenine Hydrochloride
CID 5763

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diphenylacetyl)oxypropan-2-yl-diethylazanium chloride?
The IUPAC name of 1-(2,2-diphenylacetyl)oxypropan-2-yl-diethylazanium chloride (CID 17939) is 1-(2,2-diphenylacetyl)oxypropan-2-yl-diethylazanium chloride.
What is the SMILES notation for 1-(2,2-diphenylacetyl)oxypropan-2-yl-diethylazanium chloride?
The canonical SMILES for 1-(2,2-diphenylacetyl)oxypropan-2-yl-diethylazanium chloride is CC[NH+](CC)C(C)COC(=O)C(c1ccccc1)c1ccccc1.[Cl-].
What is the InChIKey of 1-(2,2-diphenylacetyl)oxypropan-2-yl-diethylazanium chloride?
The InChIKey is FNGXCBAGPGOKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2.ClH/c1-4-22(5-2)17(3)16-24-21(23)20(18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6-15,17,20H,4-5,16H2,1-3H3;1H.
What are the key properties of 1-(2,2-diphenylacetyl)oxypropan-2-yl-diethylazanium chloride?
1-(2,2-diphenylacetyl)oxypropan-2-yl-diethylazanium chloride has a molecular weight of 361.91 g/mol, XLogP of -0.32, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diphenylacetyl)oxypropan-2-yl-diethylazanium chloride is sourced from PubChem (CID 17939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).