N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-propylpyridine-2-carboxamide

C18H20N2O3 — CID 94332608

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-propylpyridine-2-carboxamide
SMILESCCCN(C[C@H]1COc2ccccc2O1)C(=O)c1ccccn1
InChIInChI=1S/C18H20N2O3/c1-2-11-20(18(21)15-7-5-6-10-19-15)12-14-13-22-16-8-3-4-9-17(16)23-14/h3-10,14H,2,11-13H2,1H3/t14-/m0/s1
InChIKeyDDUSTDYOKUTBNC-AWEZNQCLSA-N
MW312.37 g/mol
LogP2.77
Rot. Bonds5

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-propylpyridine-2-carboxamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-propylpyridine-2-carboxamide (PubChem CID 94332608) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-propylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-propylpyridine-2-carboxamide
PubChem CID94332608
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-propylpyridine-2-carboxamide
SMILESCCCN(C[C@H]1COc2ccccc2O1)C(=O)c1ccccn1
InChIInChI=1S/C18H20N2O3/c1-2-11-20(18(21)15-7-5-6-10-19-15)12-14-13-22-16-8-3-4-9-17(16)23-14/h3-10,14H,2,11-13H2,1H3/t14-/m0/s1
InChIKeyDDUSTDYOKUTBNC-AWEZNQCLSA-N
XLogP2.77
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-N-propyl-1,2-oxazole-3-carboxamide
CID 112793607
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-1,3-thiazole-4-carboxamide
CID 63036864
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-propylacetamide;hydrochloride
CID 119268330
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-propylpropanamide;hydrochloride
CID 119268328
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyridine-2-carboxamide
CID 47005050
2-cyclopentyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-propylacetamide
CID 112793656
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methylsulfonyl-N-propylbenzamide
CID 47004602
(4R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-oxo-N-propylimidazolidine-4-carboxamide
CID 97098697
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-oxo-N-propyl-1H-quinoline-4-carboxamide
CID 97027878
N-propyl-N-(pyrrolidin-2-ylmethyl)pyridine-2-carboxamide
CID 106610741
(2S,5R)-5-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-propyloxolane-2-carboxamide
CID 120783912
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] pyridine-2-carboxylate
CID 18171369

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-propylpyridine-2-carboxamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-propylpyridine-2-carboxamide (CID 94332608) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-propylpyridine-2-carboxamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-propylpyridine-2-carboxamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-propylpyridine-2-carboxamide is CCCN(C[C@H]1COc2ccccc2O1)C(=O)c1ccccn1.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-propylpyridine-2-carboxamide?
The InChIKey is DDUSTDYOKUTBNC-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-2-11-20(18(21)15-7-5-6-10-19-15)12-14-13-22-16-8-3-4-9-17(16)23-14/h3-10,14H,2,11-13H2,1H3/t14-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-propylpyridine-2-carboxamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-propylpyridine-2-carboxamide has a molecular weight of 312.37 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-propylpyridine-2-carboxamide is sourced from PubChem (CID 94332608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).