methyl 3-[[2-[3-(phenoxymethyl)piperidin-1-yl]acetyl]amino]benzoate

C22H26N2O4 — CID 86972356

IUPACmethyl 3-[[2-[3-(phenoxymethyl)piperidin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CN2CCCC(COc3ccccc3)C2)c1
InChIInChI=1S/C22H26N2O4/c1-27-22(26)18-8-5-9-19(13-18)23-21(25)15-24-12-6-7-17(14-24)16-28-20-10-3-2-4-11-20/h2-5,8-11,13,17H,6-7,12,14-16H2,1H3,(H,23,25)
InChIKeyGRBGTJOGZYIAAE-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.20
Rot. Bonds7

About methyl 3-[[2-[3-(phenoxymethyl)piperidin-1-yl]acetyl]amino]benzoate

methyl 3-[[2-[3-(phenoxymethyl)piperidin-1-yl]acetyl]amino]benzoate (PubChem CID 86972356) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is methyl 3-[[2-[3-(phenoxymethyl)piperidin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[3-(phenoxymethyl)piperidin-1-yl]acetyl]amino]benzoate
PubChem CID86972356
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Namemethyl 3-[[2-[3-(phenoxymethyl)piperidin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CN2CCCC(COc3ccccc3)C2)c1
InChIInChI=1S/C22H26N2O4/c1-27-22(26)18-8-5-9-19(13-18)23-21(25)15-24-12-6-7-17(14-24)16-28-20-10-3-2-4-11-20/h2-5,8-11,13,17H,6-7,12,14-16H2,1H3,(H,23,25)
InChIKeyGRBGTJOGZYIAAE-UHFFFAOYSA-N
XLogP3.20
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-methylphenyl)-2-[3-(phenoxymethyl)piperidin-1-yl]acetamide
CID 86972186
N-(3,4-difluorophenyl)-2-[3-(phenoxymethyl)piperidin-1-yl]acetamide
CID 86972309
N-(4-fluorophenyl)-2-[3-(phenoxymethyl)piperidin-1-yl]acetamide
CID 86972270
methyl 3-[[2-[(4S)-4-propylazepan-1-yl]acetyl]amino]benzoate
CID 52796867
2-[3-(phenoxymethyl)piperidin-1-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 86972171
N-(2,3-dimethylphenyl)-2-[3-(phenoxymethyl)piperidin-1-yl]acetamide
CID 86972219
N-(2,5-dimethylphenyl)-2-[3-(phenoxymethyl)piperidin-1-yl]acetamide
CID 86972182
2-[3-(hydroxymethyl)piperidin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 60642548
1-(2,6-dimethylpiperidin-1-yl)-2-[3-(phenoxymethyl)piperidin-1-yl]ethanone
CID 86972245
2-[3-(aminomethyl)piperidin-1-yl]-N-(3-methoxyphenyl)acetamide;hydrochloride
CID 119915580
methyl 3-[(2-cyclobutylacetyl)amino]benzoate
CID 103706367
N-methyl-2-[3-(phenoxymethyl)piperidin-1-yl]-N-phenylacetamide
CID 86972191

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[3-(phenoxymethyl)piperidin-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[3-(phenoxymethyl)piperidin-1-yl]acetyl]amino]benzoate (CID 86972356) is methyl 3-[[2-[3-(phenoxymethyl)piperidin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[3-(phenoxymethyl)piperidin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[3-(phenoxymethyl)piperidin-1-yl]acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)CN2CCCC(COc3ccccc3)C2)c1.
What is the InChIKey of methyl 3-[[2-[3-(phenoxymethyl)piperidin-1-yl]acetyl]amino]benzoate?
The InChIKey is GRBGTJOGZYIAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-27-22(26)18-8-5-9-19(13-18)23-21(25)15-24-12-6-7-17(14-24)16-28-20-10-3-2-4-11-20/h2-5,8-11,13,17H,6-7,12,14-16H2,1H3,(H,23,25).
What are the key properties of methyl 3-[[2-[3-(phenoxymethyl)piperidin-1-yl]acetyl]amino]benzoate?
methyl 3-[[2-[3-(phenoxymethyl)piperidin-1-yl]acetyl]amino]benzoate has a molecular weight of 382.46 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[3-(phenoxymethyl)piperidin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 86972356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).