N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2,4-dihydroxy-N-methylbenzamide

C16H14ClNO5 — CID 137440587

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2,4-dihydroxy-N-methylbenzamide
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)c1cc(Cl)c(O)cc1O
InChIInChI=1S/C16H14ClNO5/c1-18(7-9-2-3-14-15(4-9)23-8-22-14)16(21)10-5-11(17)13(20)6-12(10)19/h2-6,19-20H,7-8H2,1H3
InChIKeyAYAVCRCKKIWBAM-UHFFFAOYSA-N
MW335.74 g/mol
LogP2.75
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2,4-dihydroxy-N-methylbenzamide

N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2,4-dihydroxy-N-methylbenzamide (PubChem CID 137440587) has the molecular formula C16H14ClNO5 and a molecular weight of 335.74 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2,4-dihydroxy-N-methylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2,4-dihydroxy-N-methylbenzamide
PubChem CID137440587
Molecular FormulaC16H14ClNO5
Molecular Weight335.74 g/mol
Exact Mass335.06
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2,4-dihydroxy-N-methylbenzamide
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)c1cc(Cl)c(O)cc1O
InChIInChI=1S/C16H14ClNO5/c1-18(7-9-2-3-14-15(4-9)23-8-22-14)16(21)10-5-11(17)13(20)6-12(10)19/h2-6,19-20H,7-8H2,1H3
InChIKeyAYAVCRCKKIWBAM-UHFFFAOYSA-N
XLogP2.75
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.74
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2,4-dihydroxy-N-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2,4-dihydroxy-N-methylbenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2,4-dihydroxy-N-methylbenzamide (CID 137440587) is N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2,4-dihydroxy-N-methylbenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2,4-dihydroxy-N-methylbenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2,4-dihydroxy-N-methylbenzamide is CN(Cc1ccc2c(c1)OCO2)C(=O)c1cc(Cl)c(O)cc1O.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2,4-dihydroxy-N-methylbenzamide?
The InChIKey is AYAVCRCKKIWBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO5/c1-18(7-9-2-3-14-15(4-9)23-8-22-14)16(21)10-5-11(17)13(20)6-12(10)19/h2-6,19-20H,7-8H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2,4-dihydroxy-N-methylbenzamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2,4-dihydroxy-N-methylbenzamide has a molecular weight of 335.74 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2,4-dihydroxy-N-methylbenzamide is sourced from PubChem (CID 137440587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).