2-[2-(4-benzhydrylpiperidin-1-yl)-2-oxoethoxy]acetate;2-hydroxypropylazanium

C25H34N2O5 — CID 70572774

IUPAC2-[2-(4-benzhydrylpiperidin-1-yl)-2-oxoethoxy]acetate;2-hydroxypropylazanium
SMILESCC(O)C[NH3+].O=C([O-])COCC(=O)N1CCC(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C22H25NO4.C3H9NO/c24-20(15-27-16-21(25)26)23-13-11-19(12-14-23)22(17-7-3-1-4-8-17)18-9-5-2-6-10-18;1-3(5)2-4/h1-10,19,22H,11-16H2,(H,25,26);3,5H,2,4H2,1H3
InChIKeyQTZWKROMMWXIIY-UHFFFAOYSA-N
MW442.56 g/mol
LogP0.43
Rot. Bonds8

About 2-[2-(4-benzhydrylpiperidin-1-yl)-2-oxoethoxy]acetate;2-hydroxypropylazanium

2-[2-(4-benzhydrylpiperidin-1-yl)-2-oxoethoxy]acetate;2-hydroxypropylazanium (PubChem CID 70572774) has the molecular formula C25H34N2O5 and a molecular weight of 442.56 g/mol. Its IUPAC name is 2-[2-(4-benzhydrylpiperidin-1-yl)-2-oxoethoxy]acetate;2-hydroxypropylazanium.

Molecular Properties

Compound Name2-[2-(4-benzhydrylpiperidin-1-yl)-2-oxoethoxy]acetate;2-hydroxypropylazanium
PubChem CID70572774
Molecular FormulaC25H34N2O5
Molecular Weight442.56 g/mol
Exact Mass442.25
IUPAC Name2-[2-(4-benzhydrylpiperidin-1-yl)-2-oxoethoxy]acetate;2-hydroxypropylazanium
SMILESCC(O)C[NH3+].O=C([O-])COCC(=O)N1CCC(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C22H25NO4.C3H9NO/c24-20(15-27-16-21(25)26)23-13-11-19(12-14-23)22(17-7-3-1-4-8-17)18-9-5-2-6-10-18;1-3(5)2-4/h1-10,19,22H,11-16H2,(H,25,26);3,5H,2,4H2,1H3
InChIKeyQTZWKROMMWXIIY-UHFFFAOYSA-N
XLogP0.43
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-(4-benzhydrylpiperidin-1-yl)-2-oxoethoxy]acetate;2-hydroxypropylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethoxy-1-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 95763117
[4-(diethylsulfamoyl)phenyl] 4-benzhydrylpiperidine-1-carboxylate
CID 90316654
2-(2,6-dimethylphenoxy)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 46445731
3-hydroxy-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one
CID 142479909
1-[4-(1-hydroxyethyl)piperidin-1-yl]-2-(2-hydroxyphenoxy)ethanone
CID 103822577
2-hydroxy-1-[4-(1-hydroxyethyl)piperidin-1-yl]-2-phenylethanone
CID 111539102
1-[4-(1-aminoethyl)piperidin-1-yl]-2-phenoxyethanone;hydrochloride
CID 119517204
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 46511032
2-(2-tert-butylphenoxy)-1-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 31059122
2-ethoxy-1-(4-phenoxypiperidin-1-yl)ethanone
CID 61381248
2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]acetate
CID 7317127
ethyl 3-(4-benzhydrylpiperidin-1-yl)propanoate;methane
CID 158654311

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzhydrylpiperidin-1-yl)-2-oxoethoxy]acetate;2-hydroxypropylazanium?
The IUPAC name of 2-[2-(4-benzhydrylpiperidin-1-yl)-2-oxoethoxy]acetate;2-hydroxypropylazanium (CID 70572774) is 2-[2-(4-benzhydrylpiperidin-1-yl)-2-oxoethoxy]acetate;2-hydroxypropylazanium.
What is the SMILES notation for 2-[2-(4-benzhydrylpiperidin-1-yl)-2-oxoethoxy]acetate;2-hydroxypropylazanium?
The canonical SMILES for 2-[2-(4-benzhydrylpiperidin-1-yl)-2-oxoethoxy]acetate;2-hydroxypropylazanium is CC(O)C[NH3+].O=C([O-])COCC(=O)N1CCC(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-[2-(4-benzhydrylpiperidin-1-yl)-2-oxoethoxy]acetate;2-hydroxypropylazanium?
The InChIKey is QTZWKROMMWXIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4.C3H9NO/c24-20(15-27-16-21(25)26)23-13-11-19(12-14-23)22(17-7-3-1-4-8-17)18-9-5-2-6-10-18;1-3(5)2-4/h1-10,19,22H,11-16H2,(H,25,26);3,5H,2,4H2,1H3.
What are the key properties of 2-[2-(4-benzhydrylpiperidin-1-yl)-2-oxoethoxy]acetate;2-hydroxypropylazanium?
2-[2-(4-benzhydrylpiperidin-1-yl)-2-oxoethoxy]acetate;2-hydroxypropylazanium has a molecular weight of 442.56 g/mol, XLogP of 0.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-benzhydrylpiperidin-1-yl)-2-oxoethoxy]acetate;2-hydroxypropylazanium is sourced from PubChem (CID 70572774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).