N-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-1,3-benzodioxole-4-carboxamide

C17H15Cl2NO3 — CID 55820520

IUPACN-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-1,3-benzodioxole-4-carboxamide
SMILESCC(c1ccc(Cl)cc1Cl)N(C)C(=O)c1cccc2c1OCO2
InChIInChI=1S/C17H15Cl2NO3/c1-10(12-7-6-11(18)8-14(12)19)20(2)17(21)13-4-3-5-15-16(13)23-9-22-15/h3-8,10H,9H2,1-2H3
InChIKeyYZCQXPOAYUPNCO-UHFFFAOYSA-N
MW352.22 g/mol
LogP4.56
Rot. Bonds3

About N-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-1,3-benzodioxole-4-carboxamide

N-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-1,3-benzodioxole-4-carboxamide (PubChem CID 55820520) has the molecular formula C17H15Cl2NO3 and a molecular weight of 352.22 g/mol. Its IUPAC name is N-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-1,3-benzodioxole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-1,3-benzodioxole-4-carboxamide
PubChem CID55820520
Molecular FormulaC17H15Cl2NO3
Molecular Weight352.22 g/mol
Exact Mass351.04
IUPAC NameN-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-1,3-benzodioxole-4-carboxamide
SMILESCC(c1ccc(Cl)cc1Cl)N(C)C(=O)c1cccc2c1OCO2
InChIInChI=1S/C17H15Cl2NO3/c1-10(12-7-6-11(18)8-14(12)19)20(2)17(21)13-4-3-5-15-16(13)23-9-22-15/h3-8,10H,9H2,1-2H3
InChIKeyYZCQXPOAYUPNCO-UHFFFAOYSA-N
XLogP4.56
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.22
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-1,3-benzodioxole-4-carboxamide
CID 55967091
N-methyl-N-(3-methylbutyl)-1,3-benzodioxole-4-carboxamide
CID 87020392
2,5-dibromo-N-[1-(2,4-dichlorophenyl)ethyl]-N-methylthiophene-3-carboxamide
CID 107962168
N-[3-(4-chlorophenoxy)propyl]-N-methyl-1,3-benzodioxole-4-carboxamide
CID 55898097
methyl 3-[1-(2,4-dichlorophenyl)ethyl-methylcarbamoyl]benzoate
CID 51117205
5-cyclopropyl-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-N-methyl-1,2-oxazole-3-carboxamide
CID 37493820
3-[1,3-benzodioxole-4-carbonyl(methyl)amino]propanoic acid
CID 110834806
2-(2-chlorophenyl)-N-[1-(2,4-dichlorophenyl)ethyl]-N-methylacetamide
CID 13268038
N-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-4-(2-methylpropanoylamino)benzamide
CID 55609242
5-bromo-N-[1-(2,4-dichlorophenyl)ethyl]-N-methylthiophene-3-carboxamide
CID 63526168
(2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 37494142
(2S)-2-amino-N-[1-(2,4-dichlorophenyl)ethyl]-N-methylpropanamide;hydrochloride
CID 119286052

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-1,3-benzodioxole-4-carboxamide?
The IUPAC name of N-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-1,3-benzodioxole-4-carboxamide (CID 55820520) is N-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-1,3-benzodioxole-4-carboxamide.
What is the SMILES notation for N-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-1,3-benzodioxole-4-carboxamide?
The canonical SMILES for N-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-1,3-benzodioxole-4-carboxamide is CC(c1ccc(Cl)cc1Cl)N(C)C(=O)c1cccc2c1OCO2.
What is the InChIKey of N-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-1,3-benzodioxole-4-carboxamide?
The InChIKey is YZCQXPOAYUPNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2NO3/c1-10(12-7-6-11(18)8-14(12)19)20(2)17(21)13-4-3-5-15-16(13)23-9-22-15/h3-8,10H,9H2,1-2H3.
What are the key properties of N-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-1,3-benzodioxole-4-carboxamide?
N-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-1,3-benzodioxole-4-carboxamide has a molecular weight of 352.22 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-1,3-benzodioxole-4-carboxamide is sourced from PubChem (CID 55820520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).