butan-2-yl-[2-(2-ethoxy-2,2-diphenylacetyl)oxyethyl]-ethylazanium chloride

C24H34ClNO3 — CID 18002

IUPACbutan-2-yl-[2-(2-ethoxy-2,2-diphenylacetyl)oxyethyl]-ethylazanium chloride
SMILESCCOC(C(=O)OCC[NH+](CC)C(C)CC)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C24H33NO3.ClH/c1-5-20(4)25(6-2)18-19-27-23(26)24(28-7-3,21-14-10-8-11-15-21)22-16-12-9-13-17-22;/h8-17,20H,5-7,18-19H2,1-4H3;1H
InChIKeyNNOMLXCKOVWKLM-UHFFFAOYSA-N
MW419.99 g/mol
LogP0.22
Rot. Bonds11

About butan-2-yl-[2-(2-ethoxy-2,2-diphenylacetyl)oxyethyl]-ethylazanium chloride

butan-2-yl-[2-(2-ethoxy-2,2-diphenylacetyl)oxyethyl]-ethylazanium chloride (PubChem CID 18002) has the molecular formula C24H34ClNO3 and a molecular weight of 419.99 g/mol. Its IUPAC name is butan-2-yl-[2-(2-ethoxy-2,2-diphenylacetyl)oxyethyl]-ethylazanium chloride.

Molecular Properties

Compound Namebutan-2-yl-[2-(2-ethoxy-2,2-diphenylacetyl)oxyethyl]-ethylazanium chloride
PubChem CID18002
Molecular FormulaC24H34ClNO3
Molecular Weight419.99 g/mol
Exact Mass419.22
IUPAC Namebutan-2-yl-[2-(2-ethoxy-2,2-diphenylacetyl)oxyethyl]-ethylazanium chloride
SMILESCCOC(C(=O)OCC[NH+](CC)C(C)CC)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C24H33NO3.ClH/c1-5-20(4)25(6-2)18-19-27-23(26)24(28-7-3,21-14-10-8-11-15-21)22-16-12-9-13-17-22;/h8-17,20H,5-7,18-19H2,1-4H3;1H
InChIKeyNNOMLXCKOVWKLM-UHFFFAOYSA-N
XLogP0.22
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.99
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl-[2-(2-ethoxy-2,2-diphenylacetyl)oxyethyl]-ethylazanium chloride?
The IUPAC name of butan-2-yl-[2-(2-ethoxy-2,2-diphenylacetyl)oxyethyl]-ethylazanium chloride (CID 18002) is butan-2-yl-[2-(2-ethoxy-2,2-diphenylacetyl)oxyethyl]-ethylazanium chloride.
What is the SMILES notation for butan-2-yl-[2-(2-ethoxy-2,2-diphenylacetyl)oxyethyl]-ethylazanium chloride?
The canonical SMILES for butan-2-yl-[2-(2-ethoxy-2,2-diphenylacetyl)oxyethyl]-ethylazanium chloride is CCOC(C(=O)OCC[NH+](CC)C(C)CC)(c1ccccc1)c1ccccc1.[Cl-].
What is the InChIKey of butan-2-yl-[2-(2-ethoxy-2,2-diphenylacetyl)oxyethyl]-ethylazanium chloride?
The InChIKey is NNOMLXCKOVWKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO3.ClH/c1-5-20(4)25(6-2)18-19-27-23(26)24(28-7-3,21-14-10-8-11-15-21)22-16-12-9-13-17-22;/h8-17,20H,5-7,18-19H2,1-4H3;1H.
What are the key properties of butan-2-yl-[2-(2-ethoxy-2,2-diphenylacetyl)oxyethyl]-ethylazanium chloride?
butan-2-yl-[2-(2-ethoxy-2,2-diphenylacetyl)oxyethyl]-ethylazanium chloride has a molecular weight of 419.99 g/mol, XLogP of 0.22, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl-[2-(2-ethoxy-2,2-diphenylacetyl)oxyethyl]-ethylazanium chloride is sourced from PubChem (CID 18002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).