methyl 2-[[2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]acetyl]amino]benzoate

C24H26N2O6 — CID 649294

IUPACmethyl 2-[[2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C24H26N2O6/c1-30-24(29)18-4-2-3-5-19(18)25-22(27)15-26-10-8-16(9-11-26)23(28)17-6-7-20-21(14-17)32-13-12-31-20/h2-7,14,16H,8-13,15H2,1H3,(H,25,27)
InChIKeyBIMSTZCCZSBBOL-UHFFFAOYSA-N
MW438.48 g/mol
LogP2.78
Rot. Bonds6

About methyl 2-[[2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]acetyl]amino]benzoate

methyl 2-[[2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]acetyl]amino]benzoate (PubChem CID 649294) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is methyl 2-[[2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]acetyl]amino]benzoate
PubChem CID649294
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC Namemethyl 2-[[2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C24H26N2O6/c1-30-24(29)18-4-2-3-5-19(18)25-22(27)15-26-10-8-16(9-11-26)23(28)17-6-7-20-21(14-17)32-13-12-31-20/h2-7,14,16H,8-13,15H2,1H3,(H,25,27)
InChIKeyBIMSTZCCZSBBOL-UHFFFAOYSA-N
XLogP2.78
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]acetyl]amino]benzoate (CID 649294) is methyl 2-[[2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CN1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of methyl 2-[[2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]acetyl]amino]benzoate?
The InChIKey is BIMSTZCCZSBBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6/c1-30-24(29)18-4-2-3-5-19(18)25-22(27)15-26-10-8-16(9-11-26)23(28)17-6-7-20-21(14-17)32-13-12-31-20/h2-7,14,16H,8-13,15H2,1H3,(H,25,27).
What are the key properties of methyl 2-[[2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]acetyl]amino]benzoate?
methyl 2-[[2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]acetyl]amino]benzoate has a molecular weight of 438.48 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 649294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).