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

C17H18N2O3 — CID 124750918

IUPAC2-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cccnc1CC[C@H]1COc2ccccc2O1
InChIInChI=1S/C17H18N2O3/c1-18-17(20)13-5-4-10-19-14(13)9-8-12-11-21-15-6-2-3-7-16(15)22-12/h2-7,10,12H,8-9,11H2,1H3,(H,18,20)/t12-/m0/s1
InChIKeyFJDGEJXZDGPESQ-LBPRGKRZSA-N
MW298.34 g/mol
LogP2.21
Rot. Bonds4

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

2-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N-methylpyridine-3-carboxamide (PubChem CID 124750918) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N-methylpyridine-3-carboxamide
PubChem CID124750918
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name2-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cccnc1CC[C@H]1COc2ccccc2O1
InChIInChI=1S/C17H18N2O3/c1-18-17(20)13-5-4-10-19-14(13)9-8-12-11-21-15-6-2-3-7-16(15)22-12/h2-7,10,12H,8-9,11H2,1H3,(H,18,20)/t12-/m0/s1
InChIKeyFJDGEJXZDGPESQ-LBPRGKRZSA-N
XLogP2.21
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-3-methoxypyrazine
CID 91836725
2-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-methoxypyrazine
CID 124758709
2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]pyridine-3-carboxylic acid
CID 138003749
2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-pyridin-2-ylacetamide
CID 969642
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyridine-2-carboxamide
CID 47005050
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)pyridine-3-carboxylic acid
CID 43241355
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-phenylsulfanylpyridine-3-carboxamide
CID 38220831
4-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N,N-dimethylbenzamide
CID 124758347
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]benzoic acid
CID 6931697
N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 97153419
4-tert-butyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 972513
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-pyridin-2-yloxamide
CID 7097724

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N-methylpyridine-3-carboxamide?
The IUPAC name of 2-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N-methylpyridine-3-carboxamide (CID 124750918) is 2-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 2-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N-methylpyridine-3-carboxamide?
The canonical SMILES for 2-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N-methylpyridine-3-carboxamide is CNC(=O)c1cccnc1CC[C@H]1COc2ccccc2O1.
What is the InChIKey of 2-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N-methylpyridine-3-carboxamide?
The InChIKey is FJDGEJXZDGPESQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-18-17(20)13-5-4-10-19-14(13)9-8-12-11-21-15-6-2-3-7-16(15)22-12/h2-7,10,12H,8-9,11H2,1H3,(H,18,20)/t12-/m0/s1.
What are the key properties of 2-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N-methylpyridine-3-carboxamide?
2-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N-methylpyridine-3-carboxamide has a molecular weight of 298.34 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 124750918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).