3-[acetyl(2-phenylethyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide

C21H24N2O4 — CID 113120764

IUPAC3-[acetyl(2-phenylethyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide
SMILESCC(=O)N(CCC(=O)NCc1ccc2c(c1)OCO2)CCc1ccccc1
InChIInChI=1S/C21H24N2O4/c1-16(24)23(11-9-17-5-3-2-4-6-17)12-10-21(25)22-14-18-7-8-19-20(13-18)27-15-26-19/h2-8,13H,9-12,14-15H2,1H3,(H,22,25)
InChIKeyMHZNIVUHVABLOY-UHFFFAOYSA-N
MW368.43 g/mol
LogP2.51
Rot. Bonds8

About 3-[acetyl(2-phenylethyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide

3-[acetyl(2-phenylethyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide (PubChem CID 113120764) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 3-[acetyl(2-phenylethyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[acetyl(2-phenylethyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide
PubChem CID113120764
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name3-[acetyl(2-phenylethyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide
SMILESCC(=O)N(CCC(=O)NCc1ccc2c(c1)OCO2)CCc1ccccc1
InChIInChI=1S/C21H24N2O4/c1-16(24)23(11-9-17-5-3-2-4-6-17)12-10-21(25)22-14-18-7-8-19-20(13-18)27-15-26-19/h2-8,13H,9-12,14-15H2,1H3,(H,22,25)
InChIKeyMHZNIVUHVABLOY-UHFFFAOYSA-N
XLogP2.51
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[acetyl-[2-(4-fluorophenyl)ethyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 113121090
3-[acetyl-[2-(2-fluorophenyl)ethyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 113120936
3-[acetyl(3-methoxypropyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 113117101
2-[acetyl(benzyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 113161193
N-[2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]ethyl]-3-phenylpropanamide
CID 113055114
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenylpropylamino)acetamide
CID 108998826
N-(1,3-benzodioxol-5-ylmethyl)-3-(dipropylamino)propanamide
CID 109022613
3-(1,3-benzodioxol-5-ylmethylamino)-N-(3-phenylpropyl)propanamide
CID 109022749
3-(N-acetyl-2-propan-2-ylanilino)-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 113125690
3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride
CID 51051992
3-[acetyl(3-phenylpropyl)amino]-N-[(4-methylphenyl)methyl]propanamide
CID 113122219
3-[acetyl(2-phenylethyl)amino]-N-propylpropanamide
CID 113120727

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl(2-phenylethyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide?
The IUPAC name of 3-[acetyl(2-phenylethyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide (CID 113120764) is 3-[acetyl(2-phenylethyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide.
What is the SMILES notation for 3-[acetyl(2-phenylethyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide?
The canonical SMILES for 3-[acetyl(2-phenylethyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide is CC(=O)N(CCC(=O)NCc1ccc2c(c1)OCO2)CCc1ccccc1.
What is the InChIKey of 3-[acetyl(2-phenylethyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide?
The InChIKey is MHZNIVUHVABLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-16(24)23(11-9-17-5-3-2-4-6-17)12-10-21(25)22-14-18-7-8-19-20(13-18)27-15-26-19/h2-8,13H,9-12,14-15H2,1H3,(H,22,25).
What are the key properties of 3-[acetyl(2-phenylethyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide?
3-[acetyl(2-phenylethyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide has a molecular weight of 368.43 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl(2-phenylethyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide is sourced from PubChem (CID 113120764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).