4-(1,3-benzodioxol-5-yl)-N-(2,2-dimethoxyethyl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide

C22H31NO9 — CID 3325431

IUPAC4-(1,3-benzodioxol-5-yl)-N-(2,2-dimethoxyethyl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCOC(CN(C)C(=O)C1=CC(c2ccc3c(c2)OCO3)CC(OCCOCCO)O1)OC
InChIInChI=1S/C22H31NO9/c1-23(13-21(26-2)27-3)22(25)19-11-16(12-20(32-19)29-9-8-28-7-6-24)15-4-5-17-18(10-15)31-14-30-17/h4-5,10-11,16,20-21,24H,6-9,12-14H2,1-3H3
InChIKeyPTXPZEGIWOZRJG-UHFFFAOYSA-N
MW453.49 g/mol
LogP1.23
Rot. Bonds12

About 4-(1,3-benzodioxol-5-yl)-N-(2,2-dimethoxyethyl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide

4-(1,3-benzodioxol-5-yl)-N-(2,2-dimethoxyethyl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 3325431) has the molecular formula C22H31NO9 and a molecular weight of 453.49 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-N-(2,2-dimethoxyethyl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-N-(2,2-dimethoxyethyl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID3325431
Molecular FormulaC22H31NO9
Molecular Weight453.49 g/mol
Exact Mass453.20
IUPAC Name4-(1,3-benzodioxol-5-yl)-N-(2,2-dimethoxyethyl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCOC(CN(C)C(=O)C1=CC(c2ccc3c(c2)OCO3)CC(OCCOCCO)O1)OC
InChIInChI=1S/C22H31NO9/c1-23(13-21(26-2)27-3)22(25)19-11-16(12-20(32-19)29-9-8-28-7-6-24)15-4-5-17-18(10-15)31-14-30-17/h4-5,10-11,16,20-21,24H,6-9,12-14H2,1-3H3
InChIKeyPTXPZEGIWOZRJG-UHFFFAOYSA-N
XLogP1.23
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-(2,2-dimethoxyethyl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-(2,2-dimethoxyethyl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide (CID 3325431) is 4-(1,3-benzodioxol-5-yl)-N-(2,2-dimethoxyethyl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-N-(2,2-dimethoxyethyl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-N-(2,2-dimethoxyethyl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide is COC(CN(C)C(=O)C1=CC(c2ccc3c(c2)OCO3)CC(OCCOCCO)O1)OC.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-N-(2,2-dimethoxyethyl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is PTXPZEGIWOZRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO9/c1-23(13-21(26-2)27-3)22(25)19-11-16(12-20(32-19)29-9-8-28-7-6-24)15-4-5-17-18(10-15)31-14-30-17/h4-5,10-11,16,20-21,24H,6-9,12-14H2,1-3H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-N-(2,2-dimethoxyethyl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide?
4-(1,3-benzodioxol-5-yl)-N-(2,2-dimethoxyethyl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 453.49 g/mol, XLogP of 1.23, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-N-(2,2-dimethoxyethyl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 3325431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).