4-[[methyl-(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzoic acid

C16H22N2O3 — CID 60977939

IUPAC4-[[methyl-(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzoic acid
SMILESCN(CC(=O)N1CCCCC1)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H22N2O3/c1-17(12-15(19)18-9-3-2-4-10-18)11-13-5-7-14(8-6-13)16(20)21/h5-8H,2-4,9-12H2,1H3,(H,20,21)
InChIKeyWRRUBSXPNAHSTN-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.83
Rot. Bonds5

About 4-[[methyl-(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzoic acid

4-[[methyl-(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzoic acid (PubChem CID 60977939) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 4-[[methyl-(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[methyl-(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzoic acid
PubChem CID60977939
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name4-[[methyl-(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzoic acid
SMILESCN(CC(=O)N1CCCCC1)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H22N2O3/c1-17(12-15(19)18-9-3-2-4-10-18)11-13-5-7-14(8-6-13)16(20)21/h5-8H,2-4,9-12H2,1H3,(H,20,21)
InChIKeyWRRUBSXPNAHSTN-UHFFFAOYSA-N
XLogP1.83
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[2-(azetidin-1-yl)-2-oxoethyl]-methylamino]methyl]benzoic acid
CID 54886018
2-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-(azepan-1-yl)ethanone
CID 60922094
2-[(4-aminophenyl)methyl-methylamino]-1-piperidin-1-ylethanone
CID 43458262
1-(azepan-1-yl)-2-[(4-bromophenyl)methyl-methylamino]ethanone
CID 78791393
4-[[azepane-1-carbonyl(methyl)amino]methyl]benzoic acid
CID 61188179
4-[[methyl(pyrrolidine-1-carbonyl)amino]methyl]benzoic acid
CID 61187481
3-bromo-4-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzoic acid
CID 102767199
2-[methyl-(2-oxo-2-piperidin-1-ylethyl)amino]-1-piperidin-1-ylethanone
CID 58826563
2-[(3-hydroxyphenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 79670313
2-[(2-amino-4-pyridinyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 62470329
2-fluoro-5-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzonitrile
CID 103758318
1-[2-[benzyl(methyl)amino]acetyl]piperidin-4-one
CID 60683935

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[methyl-(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzoic acid (CID 60977939) is 4-[[methyl-(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[methyl-(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[methyl-(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzoic acid is CN(CC(=O)N1CCCCC1)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[methyl-(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzoic acid?
The InChIKey is WRRUBSXPNAHSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-17(12-15(19)18-9-3-2-4-10-18)11-13-5-7-14(8-6-13)16(20)21/h5-8H,2-4,9-12H2,1H3,(H,20,21).
What are the key properties of 4-[[methyl-(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzoic acid?
4-[[methyl-(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzoic acid has a molecular weight of 290.36 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 60977939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).