3,5-dichloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide

C16H13Cl2NO3 — CID 716345

IUPAC3,5-dichloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
SMILESO=C(NC[C@H]1COc2ccccc2O1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H13Cl2NO3/c17-11-5-10(6-12(18)7-11)16(20)19-8-13-9-21-14-3-1-2-4-15(14)22-13/h1-7,13H,8-9H2,(H,19,20)/t13-/m0/s1
InChIKeyAGPKUOWBVTZJSP-ZDUSSCGKSA-N
MW338.19 g/mol
LogP3.56
Rot. Bonds3

About 3,5-dichloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide

3,5-dichloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide (PubChem CID 716345) has the molecular formula C16H13Cl2NO3 and a molecular weight of 338.19 g/mol. Its IUPAC name is 3,5-dichloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
PubChem CID716345
Molecular FormulaC16H13Cl2NO3
Molecular Weight338.19 g/mol
Exact Mass337.03
IUPAC Name3,5-dichloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
SMILESO=C(NC[C@H]1COc2ccccc2O1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H13Cl2NO3/c17-11-5-10(6-12(18)7-11)16(20)19-8-13-9-21-14-3-1-2-4-15(14)22-13/h1-7,13H,8-9H2,(H,19,20)/t13-/m0/s1
InChIKeyAGPKUOWBVTZJSP-ZDUSSCGKSA-N
XLogP3.56
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,5-dimethylbenzamide
CID 7758543
5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 33250640
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-iodobenzamide
CID 55684888
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethylbenzamide
CID 40551299
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-fluorobenzamide
CID 51230523
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbenzamide
CID 7758589
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-fluorobenzamide
CID 42908439
3-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4,5-dimethoxybenzamide
CID 8759633
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]-3,4,5-triethoxybenzamide
CID 7924872
5-bromo-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide
CID 4826125
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-fluoro-4-methylbenzamide
CID 17459252

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide?
The IUPAC name of 3,5-dichloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide (CID 716345) is 3,5-dichloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide.
What is the SMILES notation for 3,5-dichloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide?
The canonical SMILES for 3,5-dichloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide is O=C(NC[C@H]1COc2ccccc2O1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3,5-dichloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide?
The InChIKey is AGPKUOWBVTZJSP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H13Cl2NO3/c17-11-5-10(6-12(18)7-11)16(20)19-8-13-9-21-14-3-1-2-4-15(14)22-13/h1-7,13H,8-9H2,(H,19,20)/t13-/m0/s1.
What are the key properties of 3,5-dichloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide?
3,5-dichloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide has a molecular weight of 338.19 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide is sourced from PubChem (CID 716345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).