N-(1,3-benzodioxol-5-ylmethyl)-2,4-dimethoxybenzamide

C17H17NO5 — CID 2866568

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCc2ccc3c(c2)OCO3)c(OC)c1
InChIInChI=1S/C17H17NO5/c1-20-12-4-5-13(15(8-12)21-2)17(19)18-9-11-3-6-14-16(7-11)23-10-22-14/h3-8H,9-10H2,1-2H3,(H,18,19)
InChIKeyNEBRIEWCWKIVOR-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.36
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2,4-dimethoxybenzamide

N-(1,3-benzodioxol-5-ylmethyl)-2,4-dimethoxybenzamide (PubChem CID 2866568) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2,4-dimethoxybenzamide
PubChem CID2866568
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCc2ccc3c(c2)OCO3)c(OC)c1
InChIInChI=1S/C17H17NO5/c1-20-12-4-5-13(15(8-12)21-2)17(19)18-9-11-3-6-14-16(7-11)23-10-22-14/h3-8H,9-10H2,1-2H3,(H,18,19)
InChIKeyNEBRIEWCWKIVOR-UHFFFAOYSA-N
XLogP2.36
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2,4-dimethoxybenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2,4-dimethoxybenzamide (CID 2866568) is N-(1,3-benzodioxol-5-ylmethyl)-2,4-dimethoxybenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2,4-dimethoxybenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2,4-dimethoxybenzamide is COc1ccc(C(=O)NCc2ccc3c(c2)OCO3)c(OC)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2,4-dimethoxybenzamide?
The InChIKey is NEBRIEWCWKIVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5/c1-20-12-4-5-13(15(8-12)21-2)17(19)18-9-11-3-6-14-16(7-11)23-10-22-14/h3-8H,9-10H2,1-2H3,(H,18,19).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2,4-dimethoxybenzamide?
N-(1,3-benzodioxol-5-ylmethyl)-2,4-dimethoxybenzamide has a molecular weight of 315.33 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2,4-dimethoxybenzamide is sourced from PubChem (CID 2866568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).