4-[[[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoylamino]methyl]benzoic acid

C19H22N2O4 — CID 122017293

IUPAC4-[[[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoylamino]methyl]benzoic acid
SMILESCOc1ccc(C)cc1[C@@H](C)NC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H22N2O4/c1-12-4-9-17(25-3)16(10-12)13(2)21-19(24)20-11-14-5-7-15(8-6-14)18(22)23/h4-10,13H,11H2,1-3H3,(H,22,23)(H2,20,21,24)/t13-/m1/s1
InChIKeyRYLFRBDETUFMGZ-CYBMUJFWSA-N
MW342.40 g/mol
LogP3.26
Rot. Bonds6

About 4-[[[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoylamino]methyl]benzoic acid

4-[[[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoylamino]methyl]benzoic acid (PubChem CID 122017293) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is 4-[[[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoylamino]methyl]benzoic acid
PubChem CID122017293
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name4-[[[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoylamino]methyl]benzoic acid
SMILESCOc1ccc(C)cc1[C@@H](C)NC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H22N2O4/c1-12-4-9-17(25-3)16(10-12)13(2)21-19(24)20-11-14-5-7-15(8-6-14)18(22)23/h4-10,13H,11H2,1-3H3,(H,22,23)(H2,20,21,24)/t13-/m1/s1
InChIKeyRYLFRBDETUFMGZ-CYBMUJFWSA-N
XLogP3.26
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-[1-(2-methoxy-5-methylphenyl)ethylamino]-3-oxopropyl]benzoic acid
CID 119179775
1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 60570260
1-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[(4-fluorophenyl)methyl]urea
CID 108867649
1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]urea
CID 55683756
1-[1-(2,5-dimethylphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]urea
CID 17460810
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(4-methylphenyl)methylcarbamoylamino]acetamide
CID 18168183
4-[[1-(3,4-dimethylphenyl)ethylcarbamoylamino]methyl]benzoic acid
CID 122017519
N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-4-(propan-2-yloxymethyl)benzamide
CID 9264228
1-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-phenylurea
CID 41077139
1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-[1-(2-methylphenyl)ethyl]urea
CID 42928249
1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]urea
CID 95187109
N-[1-(2-methoxy-5-methylphenyl)ethyl]-3,3-dimethylbutanamide
CID 51212300

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoylamino]methyl]benzoic acid (CID 122017293) is 4-[[[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoylamino]methyl]benzoic acid is COc1ccc(C)cc1[C@@H](C)NC(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoylamino]methyl]benzoic acid?
The InChIKey is RYLFRBDETUFMGZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-12-4-9-17(25-3)16(10-12)13(2)21-19(24)20-11-14-5-7-15(8-6-14)18(22)23/h4-10,13H,11H2,1-3H3,(H,22,23)(H2,20,21,24)/t13-/m1/s1.
What are the key properties of 4-[[[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoylamino]methyl]benzoic acid?
4-[[[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoylamino]methyl]benzoic acid has a molecular weight of 342.40 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122017293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).