N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-N-ethylpyridine-3-carboxamide

C16H15BrN2O3 — CID 51190042

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-bromo-N-ethylpyridine-3-carboxamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)c1cncc(Br)c1
InChIInChI=1S/C16H15BrN2O3/c1-2-19(16(20)12-6-13(17)8-18-7-12)9-11-3-4-14-15(5-11)22-10-21-14/h3-8H,2,9-10H2,1H3
InChIKeyOPRKUVLYKGNKFH-UHFFFAOYSA-N
MW363.21 g/mol
LogP3.24
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-N-ethylpyridine-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-N-ethylpyridine-3-carboxamide (PubChem CID 51190042) has the molecular formula C16H15BrN2O3 and a molecular weight of 363.21 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-N-ethylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-bromo-N-ethylpyridine-3-carboxamide
PubChem CID51190042
Molecular FormulaC16H15BrN2O3
Molecular Weight363.21 g/mol
Exact Mass362.03
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-bromo-N-ethylpyridine-3-carboxamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)c1cncc(Br)c1
InChIInChI=1S/C16H15BrN2O3/c1-2-19(16(20)12-6-13(17)8-18-7-12)9-11-3-4-14-15(5-11)22-10-21-14/h3-8H,2,9-10H2,1H3
InChIKeyOPRKUVLYKGNKFH-UHFFFAOYSA-N
XLogP3.24
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-ethylbenzamide
CID 60655508
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2H-triazole-4-carboxamide
CID 47335003
4-[4-[1,3-benzodioxol-5-ylmethyl(ethyl)carbamoyl]phenoxy]benzamide
CID 56545443
N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-N-ethyl-5-methoxybenzamide
CID 55372001
N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-N-ethylbutanamide
CID 62854334
4-[(1,3-benzodioxol-5-ylmethylcarbamoylamino)methyl]-N,N-diethylbenzamide
CID 38270534
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4,5-dimethylthiophene-2-carboxamide
CID 86978498
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethylpropanamide
CID 54874683
4-[[[1,3-benzodioxol-5-ylmethyl(ethyl)carbamoyl]amino]methyl]benzoic acid
CID 122019865
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 55414588
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate
CID 63788319

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-N-ethylpyridine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-N-ethylpyridine-3-carboxamide (CID 51190042) is N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-N-ethylpyridine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-N-ethylpyridine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-N-ethylpyridine-3-carboxamide is CCN(Cc1ccc2c(c1)OCO2)C(=O)c1cncc(Br)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-N-ethylpyridine-3-carboxamide?
The InChIKey is OPRKUVLYKGNKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O3/c1-2-19(16(20)12-6-13(17)8-18-7-12)9-11-3-4-14-15(5-11)22-10-21-14/h3-8H,2,9-10H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-N-ethylpyridine-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-N-ethylpyridine-3-carboxamide has a molecular weight of 363.21 g/mol, XLogP of 3.24, 4 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)-5-bromo-N-ethylpyridine-3-carboxamide is sourced from PubChem (CID 51190042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).