3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methylpropanamide

C21H21NO4 — CID 51728417

IUPAC3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methylpropanamide
SMILESC[C@@H](c1cc2ccccc2o1)N(C)C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H21NO4/c1-14(19-12-16-5-3-4-6-17(16)26-19)22(2)21(23)10-8-15-7-9-18-20(11-15)25-13-24-18/h3-7,9,11-12,14H,8,10,13H2,1-2H3/t14-/m0/s1
InChIKeyAMUBBKHCNUWTSC-AWEZNQCLSA-N
MW351.40 g/mol
LogP4.31
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methylpropanamide

3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methylpropanamide (PubChem CID 51728417) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methylpropanamide
PubChem CID51728417
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methylpropanamide
SMILESC[C@@H](c1cc2ccccc2o1)N(C)C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H21NO4/c1-14(19-12-16-5-3-4-6-17(16)26-19)22(2)21(23)10-8-15-7-9-18-20(11-15)25-13-24-18/h3-7,9,11-12,14H,8,10,13H2,1-2H3/t14-/m0/s1
InChIKeyAMUBBKHCNUWTSC-AWEZNQCLSA-N
XLogP4.31
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1-benzofuran-2-yl)ethyl]-2-(4-methoxyphenyl)-N-methylacetamide
CID 46551191
N-[1-(1-benzofuran-2-yl)ethyl]-4-chloro-N-methylbutanamide
CID 55204447
N-(1,3-benzodioxol-5-yl)-2-[1-(1-benzofuran-2-yl)ethyl-methylamino]acetamide
CID 42891727
3-(1,3-benzodioxol-5-yl)-N-[(2-chlorophenyl)methyl]-N-methylpropanamide
CID 51276747
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-N-methyl-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 39976214
N-[1-(1-benzofuran-2-yl)ethyl]-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropanamide
CID 46588483
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide
CID 39976237
N-[1-(1-benzofuran-2-yl)ethyl]-5-bromo-N-methylfuran-2-carboxamide
CID 46551193
N-[1-(4-chlorophenyl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylpropanamide
CID 86944243
N-methyl-3-naphthalen-2-yl-N-(1-phenylethyl)propanamide
CID 60521214
3-(1,3-benzodioxol-5-yl)-N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]propanamide
CID 41255563
2-[3-(1,3-benzodioxol-5-yl)propanoyl-benzylamino]-N-ethylpropanamide
CID 132657376

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methylpropanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methylpropanamide (CID 51728417) is 3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methylpropanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methylpropanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methylpropanamide is C[C@@H](c1cc2ccccc2o1)N(C)C(=O)CCc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methylpropanamide?
The InChIKey is AMUBBKHCNUWTSC-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21NO4/c1-14(19-12-16-5-3-4-6-17(16)26-19)22(2)21(23)10-8-15-7-9-18-20(11-15)25-13-24-18/h3-7,9,11-12,14H,8,10,13H2,1-2H3/t14-/m0/s1.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methylpropanamide?
3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methylpropanamide has a molecular weight of 351.40 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methylpropanamide is sourced from PubChem (CID 51728417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).