4-[[methyl-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]methyl]benzoic acid

C21H23NO3 — CID 119226040

IUPAC4-[[methyl-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)C(=O)CC1CCCc2ccccc21
InChIInChI=1S/C21H23NO3/c1-22(14-15-9-11-17(12-10-15)21(24)25)20(23)13-18-7-4-6-16-5-2-3-8-19(16)18/h2-3,5,8-12,18H,4,6-7,13-14H2,1H3,(H,24,25)
InChIKeyHVAPRKJOEXJLHR-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.85
Rot. Bonds5

About 4-[[methyl-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]methyl]benzoic acid

4-[[methyl-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]methyl]benzoic acid (PubChem CID 119226040) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 4-[[methyl-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[methyl-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]methyl]benzoic acid
PubChem CID119226040
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name4-[[methyl-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)C(=O)CC1CCCc2ccccc21
InChIInChI=1S/C21H23NO3/c1-22(14-15-9-11-17(12-10-15)21(24)25)20(23)13-18-7-4-6-16-5-2-3-8-19(16)18/h2-3,5,8-12,18H,4,6-7,13-14H2,1H3,(H,24,25)
InChIKeyHVAPRKJOEXJLHR-UHFFFAOYSA-N
XLogP3.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[[methyl-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

N-(3-hydroxybutyl)-N-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 111695405
2-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methylacetamide
CID 95121443
N-[[(2R)-1-(2-hydroxyacetyl)pyrrolidin-2-yl]methyl]-N-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 166384219
N-benzyl-2-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylacetamide
CID 22742744
4-[[[(1S)-3,4-dihydro-1H-isochromene-1-carbonyl]-methylamino]methyl]benzoic acid
CID 124684427
N-(1-aminopropan-2-yl)-N-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 119583689
N-(1-aminopropan-2-yl)-N-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide;hydrochloride
CID 119583688
2-(2,3-dihydro-1H-inden-1-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 131948792
N-benzyl-2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-N-methylacetamide
CID 110648025
2-(2,3-dihydro-1H-inden-1-yl)-N-methyl-N-(2-phenoxyethyl)acetamide
CID 86955304
4-[[bicyclo[4.1.0]heptane-7-carbonyl(methyl)amino]methyl]benzoic acid
CID 81369065
3-methoxy-3-methyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-2-one
CID 79197981

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[methyl-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]methyl]benzoic acid (CID 119226040) is 4-[[methyl-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[methyl-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[methyl-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]methyl]benzoic acid is CN(Cc1ccc(C(=O)O)cc1)C(=O)CC1CCCc2ccccc21.
What is the InChIKey of 4-[[methyl-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]methyl]benzoic acid?
The InChIKey is HVAPRKJOEXJLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-22(14-15-9-11-17(12-10-15)21(24)25)20(23)13-18-7-4-6-16-5-2-3-8-19(16)18/h2-3,5,8-12,18H,4,6-7,13-14H2,1H3,(H,24,25).
What are the key properties of 4-[[methyl-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]methyl]benzoic acid?
4-[[methyl-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]methyl]benzoic acid has a molecular weight of 337.42 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 119226040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).