N-[[4-(morpholin-4-ylmethyl)oxan-4-yl]methyl]-2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carboxamide

C20H30N2O5 — CID 91957840

IUPACN-[[4-(morpholin-4-ylmethyl)oxan-4-yl]methyl]-2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCC1(CN2CCOCC2)CCOCC1)C1COC2C=CC=CC2O1
InChIInChI=1S/C20H30N2O5/c23-19(18-13-26-16-3-1-2-4-17(16)27-18)21-14-20(5-9-24-10-6-20)15-22-7-11-25-12-8-22/h1-4,16-18H,5-15H2,(H,21,23)
InChIKeyQOZGONMQLOVTDG-UHFFFAOYSA-N
MW378.47 g/mol
LogP0.51
Rot. Bonds5

About N-[[4-(morpholin-4-ylmethyl)oxan-4-yl]methyl]-2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carboxamide

N-[[4-(morpholin-4-ylmethyl)oxan-4-yl]methyl]-2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carboxamide (PubChem CID 91957840) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is N-[[4-(morpholin-4-ylmethyl)oxan-4-yl]methyl]-2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(morpholin-4-ylmethyl)oxan-4-yl]methyl]-2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carboxamide
PubChem CID91957840
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC NameN-[[4-(morpholin-4-ylmethyl)oxan-4-yl]methyl]-2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCC1(CN2CCOCC2)CCOCC1)C1COC2C=CC=CC2O1
InChIInChI=1S/C20H30N2O5/c23-19(18-13-26-16-3-1-2-4-17(16)27-18)21-14-20(5-9-24-10-6-20)15-22-7-11-25-12-8-22/h1-4,16-18H,5-15H2,(H,21,23)
InChIKeyQOZGONMQLOVTDG-UHFFFAOYSA-N
XLogP0.51
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(morpholin-4-ylmethyl)oxan-4-yl]methyl]-2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[[4-(morpholin-4-ylmethyl)oxan-4-yl]methyl]-2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carboxamide (CID 91957840) is N-[[4-(morpholin-4-ylmethyl)oxan-4-yl]methyl]-2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[[4-(morpholin-4-ylmethyl)oxan-4-yl]methyl]-2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[[4-(morpholin-4-ylmethyl)oxan-4-yl]methyl]-2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carboxamide is O=C(NCC1(CN2CCOCC2)CCOCC1)C1COC2C=CC=CC2O1.
What is the InChIKey of N-[[4-(morpholin-4-ylmethyl)oxan-4-yl]methyl]-2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is QOZGONMQLOVTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O5/c23-19(18-13-26-16-3-1-2-4-17(16)27-18)21-14-20(5-9-24-10-6-20)15-22-7-11-25-12-8-22/h1-4,16-18H,5-15H2,(H,21,23).
What are the key properties of N-[[4-(morpholin-4-ylmethyl)oxan-4-yl]methyl]-2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carboxamide?
N-[[4-(morpholin-4-ylmethyl)oxan-4-yl]methyl]-2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 378.47 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(morpholin-4-ylmethyl)oxan-4-yl]methyl]-2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 91957840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).