3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-ethoxyphenyl)propanamide

C21H24N2O5 — CID 113120119

IUPAC3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-ethoxyphenyl)propanamide
SMILESCCOc1ccc(NC(=O)CCN(Cc2ccc3c(c2)OCO3)C(C)=O)cc1
InChIInChI=1S/C21H24N2O5/c1-3-26-18-7-5-17(6-8-18)22-21(25)10-11-23(15(2)24)13-16-4-9-19-20(12-16)28-14-27-19/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,22,25)
InChIKeyIJYXJXCMSQNDCR-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.19
Rot. Bonds8

About 3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-ethoxyphenyl)propanamide

3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-ethoxyphenyl)propanamide (PubChem CID 113120119) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-ethoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-ethoxyphenyl)propanamide
PubChem CID113120119
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-ethoxyphenyl)propanamide
SMILESCCOc1ccc(NC(=O)CCN(Cc2ccc3c(c2)OCO3)C(C)=O)cc1
InChIInChI=1S/C21H24N2O5/c1-3-26-18-7-5-17(6-8-18)22-21(25)10-11-23(15(2)24)13-16-4-9-19-20(12-16)28-14-27-19/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,22,25)
InChIKeyIJYXJXCMSQNDCR-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-methoxyphenyl)propanamide
CID 113120117
3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-methylphenyl)propanamide
CID 113120084
2-(1,3-benzodioxol-5-yl)-N-(4-ethoxyphenyl)acetamide
CID 87044762
3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2,6-dimethylphenyl)propanamide
CID 113120092
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]urea
CID 1058687
3-[acetyl-[2-(dimethylamino)ethyl]amino]-N-(4-ethoxyphenyl)propanamide
CID 113117576
3-[acetyl(butyl)amino]-N-(1,3-benzodioxol-5-yl)propanamide
CID 113115878
3-[acetyl(pentyl)amino]-N-(4-ethoxyphenyl)propanamide
CID 113123119
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-tert-butylphenyl)acetamide
CID 113163288
3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 113120102
3-[acetyl(pentyl)amino]-N-(1,3-benzodioxol-5-yl)propanamide
CID 113123152
3-[acetyl-[(4-methoxyphenyl)methyl]amino]-N-(4-ethylphenyl)propanamide
CID 113119947

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-ethoxyphenyl)propanamide?
The IUPAC name of 3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-ethoxyphenyl)propanamide (CID 113120119) is 3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-ethoxyphenyl)propanamide.
What is the SMILES notation for 3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-ethoxyphenyl)propanamide?
The canonical SMILES for 3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-ethoxyphenyl)propanamide is CCOc1ccc(NC(=O)CCN(Cc2ccc3c(c2)OCO3)C(C)=O)cc1.
What is the InChIKey of 3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-ethoxyphenyl)propanamide?
The InChIKey is IJYXJXCMSQNDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-3-26-18-7-5-17(6-8-18)22-21(25)10-11-23(15(2)24)13-16-4-9-19-20(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-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-ethoxyphenyl)propanamide?
3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-ethoxyphenyl)propanamide has a molecular weight of 384.43 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-ethoxyphenyl)propanamide is sourced from PubChem (CID 113120119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).