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

C18H19NO3 — CID 113197703

IUPAC2-(1,3-benzodioxol-5-yl)-N-benzyl-2-methylpropanamide
SMILESCC(C)(C(=O)NCc1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H19NO3/c1-18(2,14-8-9-15-16(10-14)22-12-21-15)17(20)19-11-13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3,(H,19,20)
InChIKeyOBMYBNFODDGXIB-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.01
Rot. Bonds4

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

2-(1,3-benzodioxol-5-yl)-N-benzyl-2-methylpropanamide (PubChem CID 113197703) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-benzyl-2-methylpropanamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-benzyl-2-methylpropanamide
PubChem CID113197703
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-benzyl-2-methylpropanamide
SMILESCC(C)(C(=O)NCc1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H19NO3/c1-18(2,14-8-9-15-16(10-14)22-12-21-15)17(20)19-11-13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3,(H,19,20)
InChIKeyOBMYBNFODDGXIB-UHFFFAOYSA-N
XLogP3.01
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-2-methylpropanamide
CID 113197712
2-(1,3-benzodioxol-5-yl)-2-methyl-N-propylpropanamide
CID 113197678
1-benzyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]urea
CID 113216761
2-(1,3-benzodioxol-5-yl)-N-[2-(2-methoxyphenyl)ethyl]-2-methylpropanamide
CID 113197724
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylpropanamide
CID 113197919
N-benzyl-2-(4-bromophenyl)-2-methylpropanamide
CID 134025593
1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[(4-fluorophenyl)methyl]urea
CID 47087356
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-phenylpropanamide
CID 52794866
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]benzamide
CID 95982841
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(ethylamino)ethyl]-2-methylpropanamide
CID 119504951
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-benzylcyclopropane-1,1-dicarboxamide
CID 108974741
N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
CID 673797

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-benzyl-2-methylpropanamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-benzyl-2-methylpropanamide (CID 113197703) is 2-(1,3-benzodioxol-5-yl)-N-benzyl-2-methylpropanamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-benzyl-2-methylpropanamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-benzyl-2-methylpropanamide is CC(C)(C(=O)NCc1ccccc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-benzyl-2-methylpropanamide?
The InChIKey is OBMYBNFODDGXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-18(2,14-8-9-15-16(10-14)22-12-21-15)17(20)19-11-13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3,(H,19,20).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-benzyl-2-methylpropanamide?
2-(1,3-benzodioxol-5-yl)-N-benzyl-2-methylpropanamide has a molecular weight of 297.35 g/mol, XLogP of 3.01, 4 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-benzyl-2-methylpropanamide is sourced from PubChem (CID 113197703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).