N-ethyl-5-methoxy-N-[[(3S)-oxolan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C17H23NO5 — CID 95127027

IUPACN-ethyl-5-methoxy-N-[[(3S)-oxolan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCCN(C[C@@H]1CCOC1)C(=O)c1cc(OC)c2c(c1)OCCO2
InChIInChI=1S/C17H23NO5/c1-3-18(10-12-4-5-21-11-12)17(19)13-8-14(20-2)16-15(9-13)22-6-7-23-16/h8-9,12H,3-7,10-11H2,1-2H3/t12-/m0/s1
InChIKeyLUDYNIHUGDGDKM-LBPRGKRZSA-N
MW321.37 g/mol
LogP1.97
Rot. Bonds5

About N-ethyl-5-methoxy-N-[[(3S)-oxolan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

N-ethyl-5-methoxy-N-[[(3S)-oxolan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 95127027) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is N-ethyl-5-methoxy-N-[[(3S)-oxolan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound NameN-ethyl-5-methoxy-N-[[(3S)-oxolan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID95127027
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC NameN-ethyl-5-methoxy-N-[[(3S)-oxolan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCCN(C[C@@H]1CCOC1)C(=O)c1cc(OC)c2c(c1)OCCO2
InChIInChI=1S/C17H23NO5/c1-3-18(10-12-4-5-21-11-12)17(19)13-8-14(20-2)16-15(9-13)22-6-7-23-16/h8-9,12H,3-7,10-11H2,1-2H3/t12-/m0/s1
InChIKeyLUDYNIHUGDGDKM-LBPRGKRZSA-N
XLogP1.97
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-ethyl-5-methoxy-N-[[(3S)-oxolan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide with MolForge

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Related Compounds

3-amino-N-ethyl-4-methoxy-N-(oxolan-3-ylmethyl)benzamide
CID 61115387
4-(2-amino-2-oxoethoxy)-3-chloro-N-ethyl-5-methoxy-N-[[(3S)-oxolan-3-yl]methyl]benzamide
CID 52511585
N-ethyl-4,5-dimethoxy-2-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide
CID 94799727
3-bromo-N-ethyl-5-methyl-N-(oxolan-3-ylmethyl)benzamide
CID 104852419
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55594674
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(oxolan-3-yl)methanamine
CID 60919902
5-chloro-N,N-diethyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 60651938
3-bromo-N-ethyl-4-fluoro-N-(oxolan-3-ylmethyl)benzamide
CID 103707104
3-amino-4-(dimethylamino)-N-ethyl-N-(oxolan-3-ylmethyl)benzamide
CID 61114252
4-(dimethylsulfamoyl)-N-ethyl-N-[[(3S)-oxolan-3-yl]methyl]benzamide
CID 94805874
2-[butan-2-yl-(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]acetic acid
CID 119954487
N-[2-(ethylamino)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
CID 119509241

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-methoxy-N-[[(3S)-oxolan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of N-ethyl-5-methoxy-N-[[(3S)-oxolan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 95127027) is N-ethyl-5-methoxy-N-[[(3S)-oxolan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for N-ethyl-5-methoxy-N-[[(3S)-oxolan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for N-ethyl-5-methoxy-N-[[(3S)-oxolan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is CCN(C[C@@H]1CCOC1)C(=O)c1cc(OC)c2c(c1)OCCO2.
What is the InChIKey of N-ethyl-5-methoxy-N-[[(3S)-oxolan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is LUDYNIHUGDGDKM-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23NO5/c1-3-18(10-12-4-5-21-11-12)17(19)13-8-14(20-2)16-15(9-13)22-6-7-23-16/h8-9,12H,3-7,10-11H2,1-2H3/t12-/m0/s1.
What are the key properties of N-ethyl-5-methoxy-N-[[(3S)-oxolan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
N-ethyl-5-methoxy-N-[[(3S)-oxolan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 321.37 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-methoxy-N-[[(3S)-oxolan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 95127027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).