N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-methoxybenzamide

C16H14ClNO4 — CID 874389

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H14ClNO4/c1-20-13-5-3-11(17)7-12(13)16(19)18-8-10-2-4-14-15(6-10)22-9-21-14/h2-7H,8-9H2,1H3,(H,18,19)
InChIKeyRYLFOEMRTJXTKH-UHFFFAOYSA-N
MW319.74 g/mol
LogP3.01
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-methoxybenzamide

N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-methoxybenzamide (PubChem CID 874389) has the molecular formula C16H14ClNO4 and a molecular weight of 319.74 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-methoxybenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-methoxybenzamide
PubChem CID874389
Molecular FormulaC16H14ClNO4
Molecular Weight319.74 g/mol
Exact Mass319.06
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H14ClNO4/c1-20-13-5-3-11(17)7-12(13)16(19)18-8-10-2-4-14-15(6-10)22-9-21-14/h2-7H,8-9H2,1H3,(H,18,19)
InChIKeyRYLFOEMRTJXTKH-UHFFFAOYSA-N
XLogP3.01
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.74
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-methoxybenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-methoxybenzamide (CID 874389) is N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-methoxybenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-methoxybenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-methoxybenzamide is COc1ccc(Cl)cc1C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-methoxybenzamide?
The InChIKey is RYLFOEMRTJXTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO4/c1-20-13-5-3-11(17)7-12(13)16(19)18-8-10-2-4-14-15(6-10)22-9-21-14/h2-7H,8-9H2,1H3,(H,18,19).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-methoxybenzamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-methoxybenzamide has a molecular weight of 319.74 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-methoxybenzamide is sourced from PubChem (CID 874389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).