3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)propanamide

C23H28N2O4 — CID 113120102

IUPAC3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
SMILESCC(=O)N(CCC(=O)Nc1c(C)cccc1C(C)C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C23H28N2O4/c1-15(2)19-7-5-6-16(3)23(19)24-22(27)10-11-25(17(4)26)13-18-8-9-20-21(12-18)29-14-28-20/h5-9,12,15H,10-11,13-14H2,1-4H3,(H,24,27)
InChIKeyDOIAPFCRGITEQG-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.22
Rot. Bonds7

About 3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)propanamide

3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)propanamide (PubChem CID 113120102) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)propanamide.

Molecular Properties

Compound Name3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
PubChem CID113120102
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
SMILESCC(=O)N(CCC(=O)Nc1c(C)cccc1C(C)C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C23H28N2O4/c1-15(2)19-7-5-6-16(3)23(19)24-22(27)10-11-25(17(4)26)13-18-8-9-20-21(12-18)29-14-28-20/h5-9,12,15H,10-11,13-14H2,1-4H3,(H,24,27)
InChIKeyDOIAPFCRGITEQG-UHFFFAOYSA-N
XLogP4.22
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2,6-dimethylphenyl)propanamide
CID 113120092
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2,6-dimethylphenyl)acetamide
CID 113163276
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-methyl-6-propan-2-ylphenyl)propanediamide
CID 108947213
3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-methylphenyl)propanamide
CID 113120084
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 113217395
3-(1,3-benzodioxol-5-ylmethylamino)-N-[2,6-di(propan-2-yl)phenyl]propanamide
CID 109022844
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 113163284
3-(N-acetyl-2,6-dimethylanilino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 113124910
3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-ethoxyphenyl)propanamide
CID 113120119
3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-methoxyphenyl)propanamide
CID 113120117
3-[acetyl-[2-(2-fluorophenyl)ethyl]amino]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 113120993
3-(N-acetyl-2-propan-2-ylanilino)-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 113125690

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)propanamide?
The IUPAC name of 3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)propanamide (CID 113120102) is 3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)propanamide.
What is the SMILES notation for 3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)propanamide?
The canonical SMILES for 3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)propanamide is CC(=O)N(CCC(=O)Nc1c(C)cccc1C(C)C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)propanamide?
The InChIKey is DOIAPFCRGITEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-15(2)19-7-5-6-16(3)23(19)24-22(27)10-11-25(17(4)26)13-18-8-9-20-21(12-18)29-14-28-20/h5-9,12,15H,10-11,13-14H2,1-4H3,(H,24,27).
What are the key properties of 3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)propanamide?
3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)propanamide has a molecular weight of 396.49 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)propanamide is sourced from PubChem (CID 113120102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).