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

C21H24N2O5 — CID 113129251

IUPAC3-(N-acetyl-2-ethoxyanilino)-N-(1,3-benzodioxol-5-ylmethyl)propanamide
SMILESCCOc1ccccc1N(CCC(=O)NCc1ccc2c(c1)OCO2)C(C)=O
InChIInChI=1S/C21H24N2O5/c1-3-26-18-7-5-4-6-17(18)23(15(2)24)11-10-21(25)22-13-16-8-9-19-20(12-16)28-14-27-19/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,22,25)
InChIKeyZLBGMQWXWWOEKL-UHFFFAOYSA-N
MW384.43 g/mol
LogP2.87
Rot. Bonds8

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

3-(N-acetyl-2-ethoxyanilino)-N-(1,3-benzodioxol-5-ylmethyl)propanamide (PubChem CID 113129251) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 3-(N-acetyl-2-ethoxyanilino)-N-(1,3-benzodioxol-5-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(N-acetyl-2-ethoxyanilino)-N-(1,3-benzodioxol-5-ylmethyl)propanamide
PubChem CID113129251
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name3-(N-acetyl-2-ethoxyanilino)-N-(1,3-benzodioxol-5-ylmethyl)propanamide
SMILESCCOc1ccccc1N(CCC(=O)NCc1ccc2c(c1)OCO2)C(C)=O
InChIInChI=1S/C21H24N2O5/c1-3-26-18-7-5-4-6-17(18)23(15(2)24)11-10-21(25)22-13-16-8-9-19-20(12-16)28-14-27-19/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,22,25)
InChIKeyZLBGMQWXWWOEKL-UHFFFAOYSA-N
XLogP2.87
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(N-acetyl-2-propan-2-ylanilino)-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 113125690
N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-2-ethoxybenzamide
CID 9314669
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenoxy)propanamide
CID 2081460
3-[acetyl(2-phenylethyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 113120764
N-(1,3-benzodioxol-5-ylmethyl)-3-(dipropylamino)propanamide
CID 109022613
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyanilino)propanamide
CID 109022658
3-(N-acetyl-2-methoxyanilino)-N-benzylpropanamide
CID 113128720
3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-[(4-methylphenyl)methyl]propanamide
CID 113132842
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 17442017
3-(N-acetyl-2-methoxyanilino)-N-[(3-methylphenyl)methyl]propanamide
CID 113128722
2-(1,3-benzodioxol-5-yl)-N-(2-ethoxyphenyl)acetamide
CID 87044794
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-N-methylsulfonylanilino)propanamide
CID 113141625

Frequently Asked Questions

What is the IUPAC name of 3-(N-acetyl-2-ethoxyanilino)-N-(1,3-benzodioxol-5-ylmethyl)propanamide?
The IUPAC name of 3-(N-acetyl-2-ethoxyanilino)-N-(1,3-benzodioxol-5-ylmethyl)propanamide (CID 113129251) is 3-(N-acetyl-2-ethoxyanilino)-N-(1,3-benzodioxol-5-ylmethyl)propanamide.
What is the SMILES notation for 3-(N-acetyl-2-ethoxyanilino)-N-(1,3-benzodioxol-5-ylmethyl)propanamide?
The canonical SMILES for 3-(N-acetyl-2-ethoxyanilino)-N-(1,3-benzodioxol-5-ylmethyl)propanamide is CCOc1ccccc1N(CCC(=O)NCc1ccc2c(c1)OCO2)C(C)=O.
What is the InChIKey of 3-(N-acetyl-2-ethoxyanilino)-N-(1,3-benzodioxol-5-ylmethyl)propanamide?
The InChIKey is ZLBGMQWXWWOEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-3-26-18-7-5-4-6-17(18)23(15(2)24)11-10-21(25)22-13-16-8-9-19-20(12-16)28-14-27-19/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,22,25).
What are the key properties of 3-(N-acetyl-2-ethoxyanilino)-N-(1,3-benzodioxol-5-ylmethyl)propanamide?
3-(N-acetyl-2-ethoxyanilino)-N-(1,3-benzodioxol-5-ylmethyl)propanamide has a molecular weight of 384.43 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-acetyl-2-ethoxyanilino)-N-(1,3-benzodioxol-5-ylmethyl)propanamide is sourced from PubChem (CID 113129251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).