methyl 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoylamino]benzoate

C20H21NO5 — CID 110374375

IUPACmethyl 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CC(C)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C20H21NO5/c1-13(14-6-7-17-18(12-14)26-9-8-25-17)10-19(22)21-16-5-3-4-15(11-16)20(23)24-2/h3-7,11-13H,8-10H2,1-2H3,(H,21,22)
InChIKeyMVSRYDWQWSSHIP-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.38
Rot. Bonds5

About methyl 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoylamino]benzoate

methyl 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoylamino]benzoate (PubChem CID 110374375) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is methyl 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoylamino]benzoate
PubChem CID110374375
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Namemethyl 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CC(C)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C20H21NO5/c1-13(14-6-7-17-18(12-14)26-9-8-25-17)10-19(22)21-16-5-3-4-15(11-16)20(23)24-2/h3-7,11-13H,8-10H2,1-2H3,(H,21,22)
InChIKeyMVSRYDWQWSSHIP-UHFFFAOYSA-N
XLogP3.38
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide
CID 110374384
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)butanamide
CID 110374361
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylbutanamide
CID 2948413
methyl 3-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]sulfamoyl]benzoate
CID 94612899
methyl 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylsulfamoyl]benzoate
CID 51335512
methyl 3-[2-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]phenyl]ethynyl]benzoate
CID 18286467
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-acetamidobenzoate
CID 2581774
N'-(3-acetylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide
CID 108956149
N-(3-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentanamide
CID 110374464
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 16558832
N-(3-acetamidophenyl)-3-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 110297543
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-(4-fluorophenyl)butanamide
CID 110619466

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoylamino]benzoate?
The IUPAC name of methyl 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoylamino]benzoate (CID 110374375) is methyl 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoylamino]benzoate.
What is the SMILES notation for methyl 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoylamino]benzoate?
The canonical SMILES for methyl 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoylamino]benzoate is COC(=O)c1cccc(NC(=O)CC(C)c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of methyl 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoylamino]benzoate?
The InChIKey is MVSRYDWQWSSHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-13(14-6-7-17-18(12-14)26-9-8-25-17)10-19(22)21-16-5-3-4-15(11-16)20(23)24-2/h3-7,11-13H,8-10H2,1-2H3,(H,21,22).
What are the key properties of methyl 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoylamino]benzoate?
methyl 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoylamino]benzoate has a molecular weight of 355.39 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoylamino]benzoate is sourced from PubChem (CID 110374375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).