N-(1,3-benzodioxol-5-ylmethyl)-2-chlorobenzamide

C15H12ClNO3 — CID 689241

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-chlorobenzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccccc1Cl
InChIInChI=1S/C15H12ClNO3/c16-12-4-2-1-3-11(12)15(18)17-8-10-5-6-13-14(7-10)20-9-19-13/h1-7H,8-9H2,(H,17,18)
InChIKeyQAKBOELPSGWCOH-UHFFFAOYSA-N
MW289.72 g/mol
LogP3.00
Rot. Bonds3

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

N-(1,3-benzodioxol-5-ylmethyl)-2-chlorobenzamide (PubChem CID 689241) has the molecular formula C15H12ClNO3 and a molecular weight of 289.72 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-chlorobenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-chlorobenzamide
PubChem CID689241
Molecular FormulaC15H12ClNO3
Molecular Weight289.72 g/mol
Exact Mass289.05
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-chlorobenzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccccc1Cl
InChIInChI=1S/C15H12ClNO3/c16-12-4-2-1-3-11(12)15(18)17-8-10-5-6-13-14(7-10)20-9-19-13/h1-7H,8-9H2,(H,17,18)
InChIKeyQAKBOELPSGWCOH-UHFFFAOYSA-N
XLogP3.00
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-Benzodioxol-5-yl-1-piperidinylmethanone
CID 1370
N-(1,3-benzodioxol-5-ylmethyl)-2,6-dichlorobenzamide
CID 831629
N-(1-Propylbutyl)-1,3-benzodioxole-5-carboxamide
CID 22831877
N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide
CID 669595
N-cyclohexyl-1,3-benzodioxole-5-carboxamide
CID 669586
N-(1,3-Benzodioxol-5-ylmethyl)-4-bromobenzamide
CID 603320
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzamide
CID 670710
2-Chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 674895
N-(1,3-benzodioxol-5-ylmethyl)benzamide
CID 2306549
N,N-Diethyl-3,4-methylenedioxybenzamide
CID 27480
N-2-Propen-1-yl-1,3-benzodioxole-5-carboxamide
CID 47452
4-Chloro-N-(3,4-dimethoxyphenethyl)benzamide
CID 300901

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-chlorobenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-chlorobenzamide (CID 689241) is N-(1,3-benzodioxol-5-ylmethyl)-2-chlorobenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-chlorobenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-chlorobenzamide is O=C(NCc1ccc2c(c1)OCO2)c1ccccc1Cl.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-chlorobenzamide?
The InChIKey is QAKBOELPSGWCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO3/c16-12-4-2-1-3-11(12)15(18)17-8-10-5-6-13-14(7-10)20-9-19-13/h1-7H,8-9H2,(H,17,18).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-chlorobenzamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-chlorobenzamide has a molecular weight of 289.72 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-chlorobenzamide is sourced from PubChem (CID 689241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).