ethyl 6-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]carbamoyl]-2-methylpyridine-3-carboxylate

C22H26N2O5 — CID 55600641

IUPACethyl 6-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]carbamoyl]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)NC(c2ccc3c(c2)OCCO3)C(C)C)nc1C
InChIInChI=1S/C22H26N2O5/c1-5-27-22(26)16-7-8-17(23-14(16)4)21(25)24-20(13(2)3)15-6-9-18-19(12-15)29-11-10-28-18/h6-9,12-13,20H,5,10-11H2,1-4H3,(H,24,25)
InChIKeyXKBSOUKZKXXTHW-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.47
Rot. Bonds6

About ethyl 6-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]carbamoyl]-2-methylpyridine-3-carboxylate

ethyl 6-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]carbamoyl]-2-methylpyridine-3-carboxylate (PubChem CID 55600641) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is ethyl 6-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]carbamoyl]-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]carbamoyl]-2-methylpyridine-3-carboxylate
PubChem CID55600641
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Nameethyl 6-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]carbamoyl]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)NC(c2ccc3c(c2)OCCO3)C(C)C)nc1C
InChIInChI=1S/C22H26N2O5/c1-5-27-22(26)16-7-8-17(23-14(16)4)21(25)24-20(13(2)3)15-6-9-18-19(12-15)29-11-10-28-18/h6-9,12-13,20H,5,10-11H2,1-4H3,(H,24,25)
InChIKeyXKBSOUKZKXXTHW-UHFFFAOYSA-N
XLogP3.47
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 6-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]carbamoyl]-2-methylpyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-methylpyridine-3-carboxylate
CID 133431834
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-5-methylpyrazine-2-carboxamide
CID 27676248
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-7-fluoro-2-methylquinoline-3-carboxamide
CID 18126967
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 55387722
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylbenzamide
CID 18198331
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8644683
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-ethoxybenzoate
CID 9197539
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]naphthalene-2-carboxamide
CID 7669638
[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate
CID 16567332
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-6-methylpyridine-3-carboxamide
CID 18149183
3,4,5,6-tetrachloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]pyridine-2-carboxamide
CID 16563490
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 8809820

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]carbamoyl]-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]carbamoyl]-2-methylpyridine-3-carboxylate (CID 55600641) is ethyl 6-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]carbamoyl]-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]carbamoyl]-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]carbamoyl]-2-methylpyridine-3-carboxylate is CCOC(=O)c1ccc(C(=O)NC(c2ccc3c(c2)OCCO3)C(C)C)nc1C.
What is the InChIKey of ethyl 6-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]carbamoyl]-2-methylpyridine-3-carboxylate?
The InChIKey is XKBSOUKZKXXTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-5-27-22(26)16-7-8-17(23-14(16)4)21(25)24-20(13(2)3)15-6-9-18-19(12-15)29-11-10-28-18/h6-9,12-13,20H,5,10-11H2,1-4H3,(H,24,25).
What are the key properties of ethyl 6-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]carbamoyl]-2-methylpyridine-3-carboxylate?
ethyl 6-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]carbamoyl]-2-methylpyridine-3-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]carbamoyl]-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 55600641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).