2-(1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)-2-methylpropanamide

C17H16ClNO3 — CID 113197795

IUPAC2-(1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)-2-methylpropanamide
SMILESCC(C)(C(=O)Nc1cccc(Cl)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H16ClNO3/c1-17(2,11-6-7-14-15(8-11)22-10-21-14)16(20)19-13-5-3-4-12(18)9-13/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyILIDNZREOHTNAF-UHFFFAOYSA-N
MW317.77 g/mol
LogP3.98
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)-2-methylpropanamide

2-(1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)-2-methylpropanamide (PubChem CID 113197795) has the molecular formula C17H16ClNO3 and a molecular weight of 317.77 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)-2-methylpropanamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)-2-methylpropanamide
PubChem CID113197795
Molecular FormulaC17H16ClNO3
Molecular Weight317.77 g/mol
Exact Mass317.08
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)-2-methylpropanamide
SMILESCC(C)(C(=O)Nc1cccc(Cl)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H16ClNO3/c1-17(2,11-6-7-14-15(8-11)22-10-21-14)16(20)19-13-5-3-4-12(18)9-13/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyILIDNZREOHTNAF-UHFFFAOYSA-N
XLogP3.98
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-phenylpropanamide
CID 52794866
N-(1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)-2-methylpropanamide
CID 113197476
2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-2-methylpropanamide
CID 113197712
2-(1,3-benzodioxol-5-yl)-N-(6-chloro-5-methyl-2-pyridinyl)-2-methylpropanamide
CID 118384034
N-(3-acetylphenyl)-2-(3-chlorophenyl)-2-methylpropanamide
CID 110438653
1,3-benzodioxol-5-yl N-(3-chlorophenyl)carbamate
CID 127552969
N-(3-chloro-4-methoxyphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide
CID 52794943
N-(2-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide
CID 113197955
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,6-dimethylphenyl)-2-methylpropanamide
CID 113197945
N-(1,3-benzodioxol-5-yl)-2,2-dimethyl-N'-(3-methylphenyl)propanediamide
CID 108967401
2-(1,3-benzodioxol-5-yl)-2-methyl-N-propylpropanamide
CID 113197678
2-(1,3-benzodioxol-5-yl)-N-benzyl-2-methylpropanamide
CID 113197703

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)-2-methylpropanamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)-2-methylpropanamide (CID 113197795) is 2-(1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)-2-methylpropanamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)-2-methylpropanamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)-2-methylpropanamide is CC(C)(C(=O)Nc1cccc(Cl)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)-2-methylpropanamide?
The InChIKey is ILIDNZREOHTNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3/c1-17(2,11-6-7-14-15(8-11)22-10-21-14)16(20)19-13-5-3-4-12(18)9-13/h3-9H,10H2,1-2H3,(H,19,20).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)-2-methylpropanamide?
2-(1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)-2-methylpropanamide has a molecular weight of 317.77 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)-2-methylpropanamide is sourced from PubChem (CID 113197795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).