N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-5-ethoxy-4-methoxybenzamide

C18H18BrNO5 — CID 4786325

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-bromo-5-ethoxy-4-methoxybenzamide
SMILESCCOc1cc(C(=O)NCc2ccc3c(c2)OCO3)cc(Br)c1OC
InChIInChI=1S/C18H18BrNO5/c1-3-23-16-8-12(7-13(19)17(16)22-2)18(21)20-9-11-4-5-14-15(6-11)25-10-24-14/h4-8H,3,9-10H2,1-2H3,(H,20,21)
InChIKeySKLVXENJUCTMQJ-UHFFFAOYSA-N
MW408.25 g/mol
LogP3.52
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-5-ethoxy-4-methoxybenzamide

N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-5-ethoxy-4-methoxybenzamide (PubChem CID 4786325) has the molecular formula C18H18BrNO5 and a molecular weight of 408.25 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-5-ethoxy-4-methoxybenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-bromo-5-ethoxy-4-methoxybenzamide
PubChem CID4786325
Molecular FormulaC18H18BrNO5
Molecular Weight408.25 g/mol
Exact Mass407.04
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-bromo-5-ethoxy-4-methoxybenzamide
SMILESCCOc1cc(C(=O)NCc2ccc3c(c2)OCO3)cc(Br)c1OC
InChIInChI=1S/C18H18BrNO5/c1-3-23-16-8-12(7-13(19)17(16)22-2)18(21)20-9-11-4-5-14-15(6-11)25-10-24-14/h4-8H,3,9-10H2,1-2H3,(H,20,21)
InChIKeySKLVXENJUCTMQJ-UHFFFAOYSA-N
XLogP3.52
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.25
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-4-hydroxy-5-methoxybenzamide
CID 17472841
3-bromo-5-ethoxy-4-methoxy-N-[(4-methoxyphenyl)methyl]benzamide
CID 7959624
3-bromo-5-ethoxy-4-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 7916792
1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]methanamine;hydrochloride
CID 17291878
N-(1,3-benzodioxol-5-ylmethyl)-3,5-dichloro-4-methoxybenzamide
CID 1297066
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxybenzamide
CID 670515
N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxy-3-nitrobenzamide
CID 9391669
3-bromo-4-ethoxy-5-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 7916758
N-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 55396620
3-bromo-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-ethoxy-5-methoxybenzamide
CID 31449455
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561903
N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-2-ethoxybenzamide
CID 9314669

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-5-ethoxy-4-methoxybenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-5-ethoxy-4-methoxybenzamide (CID 4786325) is N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-5-ethoxy-4-methoxybenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-5-ethoxy-4-methoxybenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-5-ethoxy-4-methoxybenzamide is CCOc1cc(C(=O)NCc2ccc3c(c2)OCO3)cc(Br)c1OC.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-5-ethoxy-4-methoxybenzamide?
The InChIKey is SKLVXENJUCTMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO5/c1-3-23-16-8-12(7-13(19)17(16)22-2)18(21)20-9-11-4-5-14-15(6-11)25-10-24-14/h4-8H,3,9-10H2,1-2H3,(H,20,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-5-ethoxy-4-methoxybenzamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-5-ethoxy-4-methoxybenzamide has a molecular weight of 408.25 g/mol, XLogP of 3.52, 6 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)-3-bromo-5-ethoxy-4-methoxybenzamide is sourced from PubChem (CID 4786325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).