methyl 3-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]-3-(4-methylphenyl)propanoate

C21H23NO5 — CID 55501332

IUPACmethyl 3-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]-3-(4-methylphenyl)propanoate
SMILESCOC(=O)CC(NC(=O)C1Oc2ccccc2OC1C)c1ccc(C)cc1
InChIInChI=1S/C21H23NO5/c1-13-8-10-15(11-9-13)16(12-19(23)25-3)22-21(24)20-14(2)26-17-6-4-5-7-18(17)27-20/h4-11,14,16,20H,12H2,1-3H3,(H,22,24)
InChIKeyJNPSLJFGZJJDJF-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.94
Rot. Bonds5

About methyl 3-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]-3-(4-methylphenyl)propanoate

methyl 3-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]-3-(4-methylphenyl)propanoate (PubChem CID 55501332) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is methyl 3-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]-3-(4-methylphenyl)propanoate
PubChem CID55501332
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Namemethyl 3-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]-3-(4-methylphenyl)propanoate
SMILESCOC(=O)CC(NC(=O)C1Oc2ccccc2OC1C)c1ccc(C)cc1
InChIInChI=1S/C21H23NO5/c1-13-8-10-15(11-9-13)16(12-19(23)25-3)22-21(24)20-14(2)26-17-6-4-5-7-18(17)27-20/h4-11,14,16,20H,12H2,1-3H3,(H,22,24)
InChIKeyJNPSLJFGZJJDJF-UHFFFAOYSA-N
XLogP2.94
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]-3-(4-methylphenyl)propanoate with MolForge

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Related Compounds

2-methyl-N-(1-phenylbutyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46808058
methyl 3-[(2-methylcyclopropanecarbonyl)amino]-3-(4-methylphenyl)propanoate
CID 42920466
methyl (3S)-3-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]-3-(4-methylphenyl)propanoate
CID 124822180
2-methyl-N-(1-phenylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51284843
methyl (3S)-3-[[(2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carbonyl]amino]-3-(4-methylphenyl)propanoate
CID 51724240
methyl (3R)-3-[(4-methylbenzoyl)amino]-3-phenylpropanoate
CID 2054812
methyl (3S)-3-anilino-3-(4-methylphenyl)propanoate
CID 101375267
methyl (3R)-3-anilino-3-(4-methylphenyl)propanoate
CID 101375266
methyl 3-(4-methylphenyl)-3-[[1-(phenylcarbamoyl)piperidine-4-carbonyl]amino]propanoate
CID 47013814
methyl (3S)-3-[[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 52534914
methyl (3S)-3-[[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate
CID 95581147
(2S,3S)-N-(2,5-dimethylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51641523

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]-3-(4-methylphenyl)propanoate?
The IUPAC name of methyl 3-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]-3-(4-methylphenyl)propanoate (CID 55501332) is methyl 3-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]-3-(4-methylphenyl)propanoate.
What is the SMILES notation for methyl 3-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]-3-(4-methylphenyl)propanoate?
The canonical SMILES for methyl 3-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]-3-(4-methylphenyl)propanoate is COC(=O)CC(NC(=O)C1Oc2ccccc2OC1C)c1ccc(C)cc1.
What is the InChIKey of methyl 3-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]-3-(4-methylphenyl)propanoate?
The InChIKey is JNPSLJFGZJJDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-13-8-10-15(11-9-13)16(12-19(23)25-3)22-21(24)20-14(2)26-17-6-4-5-7-18(17)27-20/h4-11,14,16,20H,12H2,1-3H3,(H,22,24).
What are the key properties of methyl 3-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]-3-(4-methylphenyl)propanoate?
methyl 3-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]-3-(4-methylphenyl)propanoate has a molecular weight of 369.42 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 55501332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).