3-(N-acetyl-2-propan-2-ylanilino)-N-(1,3-benzodioxol-5-ylmethyl)propanamide

C22H26N2O4 — CID 113125690

IUPAC3-(N-acetyl-2-propan-2-ylanilino)-N-(1,3-benzodioxol-5-ylmethyl)propanamide
SMILESCC(=O)N(CCC(=O)NCc1ccc2c(c1)OCO2)c1ccccc1C(C)C
InChIInChI=1S/C22H26N2O4/c1-15(2)18-6-4-5-7-19(18)24(16(3)25)11-10-22(26)23-13-17-8-9-20-21(12-17)28-14-27-20/h4-9,12,15H,10-11,13-14H2,1-3H3,(H,23,26)
InChIKeyIJIHPDQKJAJGOA-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.60
Rot. Bonds7

About 3-(N-acetyl-2-propan-2-ylanilino)-N-(1,3-benzodioxol-5-ylmethyl)propanamide

3-(N-acetyl-2-propan-2-ylanilino)-N-(1,3-benzodioxol-5-ylmethyl)propanamide (PubChem CID 113125690) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-(N-acetyl-2-propan-2-ylanilino)-N-(1,3-benzodioxol-5-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(N-acetyl-2-propan-2-ylanilino)-N-(1,3-benzodioxol-5-ylmethyl)propanamide
PubChem CID113125690
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name3-(N-acetyl-2-propan-2-ylanilino)-N-(1,3-benzodioxol-5-ylmethyl)propanamide
SMILESCC(=O)N(CCC(=O)NCc1ccc2c(c1)OCO2)c1ccccc1C(C)C
InChIInChI=1S/C22H26N2O4/c1-15(2)18-6-4-5-7-19(18)24(16(3)25)11-10-22(26)23-13-17-8-9-20-21(12-17)28-14-27-20/h4-9,12,15H,10-11,13-14H2,1-3H3,(H,23,26)
InChIKeyIJIHPDQKJAJGOA-UHFFFAOYSA-N
XLogP3.60
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(N-acetyl-2-ethoxyanilino)-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 113129251
3-[acetyl(2-phenylethyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 113120764
3-(N-acetyl-2-propan-2-ylanilino)-N-(3-methylbutyl)propanamide
CID 113125720
3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-[(4-methylphenyl)methyl]propanamide
CID 113132842
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-N-methylsulfonylanilino)propanamide
CID 113141625
N-(1,3-benzodioxol-5-ylmethyl)-3-(dipropylamino)propanamide
CID 109022613
3-[acetyl-[2-(2-fluorophenyl)ethyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 113120936
3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 113120102
3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride
CID 51051992
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-methyl-6-propan-2-ylphenyl)propanediamide
CID 108947213
2-[acetyl(1-phenylethyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 113161974
N-(1,3-benzodioxol-5-ylmethyl)-3-pyrrol-1-ylpropanamide
CID 3238528

Frequently Asked Questions

What is the IUPAC name of 3-(N-acetyl-2-propan-2-ylanilino)-N-(1,3-benzodioxol-5-ylmethyl)propanamide?
The IUPAC name of 3-(N-acetyl-2-propan-2-ylanilino)-N-(1,3-benzodioxol-5-ylmethyl)propanamide (CID 113125690) is 3-(N-acetyl-2-propan-2-ylanilino)-N-(1,3-benzodioxol-5-ylmethyl)propanamide.
What is the SMILES notation for 3-(N-acetyl-2-propan-2-ylanilino)-N-(1,3-benzodioxol-5-ylmethyl)propanamide?
The canonical SMILES for 3-(N-acetyl-2-propan-2-ylanilino)-N-(1,3-benzodioxol-5-ylmethyl)propanamide is CC(=O)N(CCC(=O)NCc1ccc2c(c1)OCO2)c1ccccc1C(C)C.
What is the InChIKey of 3-(N-acetyl-2-propan-2-ylanilino)-N-(1,3-benzodioxol-5-ylmethyl)propanamide?
The InChIKey is IJIHPDQKJAJGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-15(2)18-6-4-5-7-19(18)24(16(3)25)11-10-22(26)23-13-17-8-9-20-21(12-17)28-14-27-20/h4-9,12,15H,10-11,13-14H2,1-3H3,(H,23,26).
What are the key properties of 3-(N-acetyl-2-propan-2-ylanilino)-N-(1,3-benzodioxol-5-ylmethyl)propanamide?
3-(N-acetyl-2-propan-2-ylanilino)-N-(1,3-benzodioxol-5-ylmethyl)propanamide has a molecular weight of 382.46 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-acetyl-2-propan-2-ylanilino)-N-(1,3-benzodioxol-5-ylmethyl)propanamide is sourced from PubChem (CID 113125690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).