2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide

C22H24N2O5 — CID 51278293

IUPAC2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(CCc1ccc2c(c1)OCO2)Nc1ccccc1C(=O)NCC1CCCO1
InChIInChI=1S/C22H24N2O5/c25-21(10-8-15-7-9-19-20(12-15)29-14-28-19)24-18-6-2-1-5-17(18)22(26)23-13-16-4-3-11-27-16/h1-2,5-7,9,12,16H,3-4,8,10-11,13-14H2,(H,23,26)(H,24,25)
InChIKeyAJKCDHUTKXHRBJ-UHFFFAOYSA-N
MW396.44 g/mol
LogP2.90
Rot. Bonds7

About 2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide

2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 51278293) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID51278293
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(CCc1ccc2c(c1)OCO2)Nc1ccccc1C(=O)NCC1CCCO1
InChIInChI=1S/C22H24N2O5/c25-21(10-8-15-7-9-19-20(12-15)29-14-28-19)24-18-6-2-1-5-17(18)22(26)23-13-16-4-3-11-27-16/h1-2,5-7,9,12,16H,3-4,8,10-11,13-14H2,(H,23,26)(H,24,25)
InChIKeyAJKCDHUTKXHRBJ-UHFFFAOYSA-N
XLogP2.90
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-N-(2-phenylethyl)benzamide
CID 16574742
N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 46542044
2-[3-(furan-2-yl)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 43013881
methyl 4-oxo-4-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]anilino]butanoate
CID 7248308
2-(3-cyclohexylpropanoylamino)-N-(oxolan-2-ylmethyl)benzamide
CID 17321079
N-[[(2S)-oxolan-2-yl]methyl]-2-[3-(3-propyl-1,2,4-oxadiazol-5-yl)propanoylamino]benzamide
CID 30804092
2-[[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]carbamoyl]benzoic acid
CID 7471264
2-[[2-(2,4-dimethylphenyl)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 133200000
N-[[(2S)-oxolan-2-yl]methyl]-2-(4-phenoxybutanoylamino)benzamide
CID 41145376
2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-N-(3-methylphenyl)benzamide
CID 24555317
2-(3,3-diphenylpropanoylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 41168092
2-[3-[5-(dimethylsulfamoyl)-2-methoxyphenyl]propanoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 133235368

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide (CID 51278293) is 2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide is O=C(CCc1ccc2c(c1)OCO2)Nc1ccccc1C(=O)NCC1CCCO1.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is AJKCDHUTKXHRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c25-21(10-8-15-7-9-19-20(12-15)29-14-28-19)24-18-6-2-1-5-17(18)22(26)23-13-16-4-3-11-27-16/h1-2,5-7,9,12,16H,3-4,8,10-11,13-14H2,(H,23,26)(H,24,25).
What are the key properties of 2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide?
2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 396.44 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 51278293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).