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

C18H18BrNO4 — CID 55372001

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-bromo-N-ethyl-5-methoxybenzamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)c1cc(OC)ccc1Br
InChIInChI=1S/C18H18BrNO4/c1-3-20(10-12-4-7-16-17(8-12)24-11-23-16)18(21)14-9-13(22-2)5-6-15(14)19/h4-9H,3,10-11H2,1-2H3
InChIKeyRQBJAZJENQPBRU-UHFFFAOYSA-N
MW392.25 g/mol
LogP3.85
Rot. Bonds5

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

N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-N-ethyl-5-methoxybenzamide (PubChem CID 55372001) has the molecular formula C18H18BrNO4 and a molecular weight of 392.25 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-N-ethyl-5-methoxybenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-bromo-N-ethyl-5-methoxybenzamide
PubChem CID55372001
Molecular FormulaC18H18BrNO4
Molecular Weight392.25 g/mol
Exact Mass391.04
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-bromo-N-ethyl-5-methoxybenzamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)c1cc(OC)ccc1Br
InChIInChI=1S/C18H18BrNO4/c1-3-20(10-12-4-7-16-17(8-12)24-11-23-16)18(21)14-9-13(22-2)5-6-15(14)19/h4-9H,3,10-11H2,1-2H3
InChIKeyRQBJAZJENQPBRU-UHFFFAOYSA-N
XLogP3.85
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-amino-2-oxoethyl)-2-bromo-N-ethyl-5-methoxybenzamide
CID 103102621
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylbenzamide
CID 60655508
4-[4-[1,3-benzodioxol-5-ylmethyl(ethyl)carbamoyl]phenoxy]benzamide
CID 56545443
N-(1,3-benzodioxol-5-ylmethyl)-2-ethoxy-N-ethylpyridine-3-carboxamide
CID 17447267
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(3-methoxyphenyl)urea
CID 51328316
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzamide
CID 42724439
N-[3-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-oxopropyl]-2-bromo-5-fluorobenzamide
CID 55792486
N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-N-ethylpyridine-3-carboxamide
CID 51190042
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-oxo-1H-pyridine-3-carboxamide
CID 47013458
2-bromo-N-(3-chloropropyl)-N-ethyl-5-methoxybenzamide
CID 113469141
N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-2-phenylacetamide
CID 42724435

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-N-ethyl-5-methoxybenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-N-ethyl-5-methoxybenzamide (CID 55372001) is N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-N-ethyl-5-methoxybenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-N-ethyl-5-methoxybenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-N-ethyl-5-methoxybenzamide is CCN(Cc1ccc2c(c1)OCO2)C(=O)c1cc(OC)ccc1Br.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-N-ethyl-5-methoxybenzamide?
The InChIKey is RQBJAZJENQPBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO4/c1-3-20(10-12-4-7-16-17(8-12)24-11-23-16)18(21)14-9-13(22-2)5-6-15(14)19/h4-9H,3,10-11H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-N-ethyl-5-methoxybenzamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-N-ethyl-5-methoxybenzamide has a molecular weight of 392.25 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-N-ethyl-5-methoxybenzamide is sourced from PubChem (CID 55372001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).