N-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromo-4-chlorophenoxy)-N-methylpropanamide

C18H17BrClNO4 — CID 55543951

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromo-4-chlorophenoxy)-N-methylpropanamide
SMILESCC(Oc1ccc(Cl)cc1Br)C(=O)N(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H17BrClNO4/c1-11(25-15-6-4-13(20)8-14(15)19)18(22)21(2)9-12-3-5-16-17(7-12)24-10-23-16/h3-8,11H,9-10H2,1-2H3
InChIKeyFTIILPUUCXYHIG-UHFFFAOYSA-N
MW426.69 g/mol
LogP4.26
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromo-4-chlorophenoxy)-N-methylpropanamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromo-4-chlorophenoxy)-N-methylpropanamide (PubChem CID 55543951) has the molecular formula C18H17BrClNO4 and a molecular weight of 426.69 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromo-4-chlorophenoxy)-N-methylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromo-4-chlorophenoxy)-N-methylpropanamide
PubChem CID55543951
Molecular FormulaC18H17BrClNO4
Molecular Weight426.69 g/mol
Exact Mass425.00
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromo-4-chlorophenoxy)-N-methylpropanamide
SMILESCC(Oc1ccc(Cl)cc1Br)C(=O)N(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H17BrClNO4/c1-11(25-15-6-4-13(20)8-14(15)19)18(22)21(2)9-12-3-5-16-17(7-12)24-10-23-16/h3-8,11H,9-10H2,1-2H3
InChIKeyFTIILPUUCXYHIG-UHFFFAOYSA-N
XLogP4.26
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.69
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-3-methylphenoxy)-N-methylpropanamide
CID 55825188
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenoxy)-N-methylpropanamide
CID 42116222
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenoxy)-N-methylpropanamide
CID 42116226
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanophenoxy)-N-methylpropanamide
CID 27863638
2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-N,3-dimethylbutanamide
CID 78800990
(2R)-2-(1,3-benzodioxol-5-yloxy)-N-methyl-N-(thiophen-3-ylmethyl)propanamide
CID 95209370
N-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-dichlorophenoxy)-N-methylbutanamide
CID 55372070
N-(1,3-benzodioxol-5-ylmethyl)-2,4-dichloro-N-methylbenzamide
CID 51190259
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dichlorophenyl)-N-methylacetamide
CID 27863700
N-benzyl-2-(4-chloro-2-methylphenoxy)-N-methylpropanamide
CID 112787380
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromo-4-fluorophenoxy)-N-methylacetamide
CID 18116197
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-N-methylfuran-2-carboxamide
CID 32754750

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromo-4-chlorophenoxy)-N-methylpropanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromo-4-chlorophenoxy)-N-methylpropanamide (CID 55543951) is N-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromo-4-chlorophenoxy)-N-methylpropanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromo-4-chlorophenoxy)-N-methylpropanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromo-4-chlorophenoxy)-N-methylpropanamide is CC(Oc1ccc(Cl)cc1Br)C(=O)N(C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromo-4-chlorophenoxy)-N-methylpropanamide?
The InChIKey is FTIILPUUCXYHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClNO4/c1-11(25-15-6-4-13(20)8-14(15)19)18(22)21(2)9-12-3-5-16-17(7-12)24-10-23-16/h3-8,11H,9-10H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromo-4-chlorophenoxy)-N-methylpropanamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromo-4-chlorophenoxy)-N-methylpropanamide has a molecular weight of 426.69 g/mol, XLogP of 4.26, 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-(2-bromo-4-chlorophenoxy)-N-methylpropanamide is sourced from PubChem (CID 55543951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).