4-cyano-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide

C17H14N2O3 — CID 42994565

IUPAC4-cyano-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide
SMILESN#Cc1ccc(C(=O)NCC2COc3ccccc3O2)cc1
InChIInChI=1S/C17H14N2O3/c18-9-12-5-7-13(8-6-12)17(20)19-10-14-11-21-15-3-1-2-4-16(15)22-14/h1-8,14H,10-11H2,(H,19,20)
InChIKeyOPIMVDWHBDOMPJ-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.13
Rot. Bonds3

About 4-cyano-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide

4-cyano-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide (PubChem CID 42994565) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-cyano-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name4-cyano-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide
PubChem CID42994565
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name4-cyano-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide
SMILESN#Cc1ccc(C(=O)NCC2COc3ccccc3O2)cc1
InChIInChI=1S/C17H14N2O3/c18-9-12-5-7-13(8-6-12)17(20)19-10-14-11-21-15-3-1-2-4-16(15)22-14/h1-8,14H,10-11H2,(H,19,20)
InChIKeyOPIMVDWHBDOMPJ-UHFFFAOYSA-N
XLogP2.13
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-tert-butyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 972513
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-ethoxybenzamide
CID 3131753
4-benzamido-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide
CID 2945038
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethylbenzamide
CID 40551299
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 38211752
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(ethylsulfonylamino)benzamide
CID 100577677
3,5-dichloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 716345
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,5-dimethylbenzamide
CID 7758543
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-fluoro-4-methylbenzamide
CID 17459252
4-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]benzonitrile
CID 43182118
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[ethylsulfonyl(methyl)amino]benzamide
CID 100576926
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(piperidin-1-ylmethyl)benzamide
CID 40819163

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide?
The IUPAC name of 4-cyano-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide (CID 42994565) is 4-cyano-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide.
What is the SMILES notation for 4-cyano-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide?
The canonical SMILES for 4-cyano-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide is N#Cc1ccc(C(=O)NCC2COc3ccccc3O2)cc1.
What is the InChIKey of 4-cyano-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide?
The InChIKey is OPIMVDWHBDOMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c18-9-12-5-7-13(8-6-12)17(20)19-10-14-11-21-15-3-1-2-4-16(15)22-14/h1-8,14H,10-11H2,(H,19,20).
What are the key properties of 4-cyano-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide?
4-cyano-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide has a molecular weight of 294.31 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide is sourced from PubChem (CID 42994565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).