(3-methyl-1-benzofuran-2-yl)methyl 3-[acetyl(benzyl)amino]propanoate

C22H23NO4 — CID 86953756

IUPAC(3-methyl-1-benzofuran-2-yl)methyl 3-[acetyl(benzyl)amino]propanoate
SMILESCC(=O)N(CCC(=O)OCc1oc2ccccc2c1C)Cc1ccccc1
InChIInChI=1S/C22H23NO4/c1-16-19-10-6-7-11-20(19)27-21(16)15-26-22(25)12-13-23(17(2)24)14-18-8-4-3-5-9-18/h3-11H,12-15H2,1-2H3
InChIKeySYSMLURSFWPREW-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.22
Rot. Bonds7

About (3-methyl-1-benzofuran-2-yl)methyl 3-[acetyl(benzyl)amino]propanoate

(3-methyl-1-benzofuran-2-yl)methyl 3-[acetyl(benzyl)amino]propanoate (PubChem CID 86953756) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is (3-methyl-1-benzofuran-2-yl)methyl 3-[acetyl(benzyl)amino]propanoate.

Molecular Properties

Compound Name(3-methyl-1-benzofuran-2-yl)methyl 3-[acetyl(benzyl)amino]propanoate
PubChem CID86953756
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name(3-methyl-1-benzofuran-2-yl)methyl 3-[acetyl(benzyl)amino]propanoate
SMILESCC(=O)N(CCC(=O)OCc1oc2ccccc2c1C)Cc1ccccc1
InChIInChI=1S/C22H23NO4/c1-16-19-10-6-7-11-20(19)27-21(16)15-26-22(25)12-13-23(17(2)24)14-18-8-4-3-5-9-18/h3-11H,12-15H2,1-2H3
InChIKeySYSMLURSFWPREW-UHFFFAOYSA-N
XLogP4.22
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[acetyl(benzyl)amino]propanoate
CID 14922098
N-[2-[acetyl(benzyl)amino]ethyl]-N-benzylacetamide
CID 562449
benzyl 3-[acetyl(2-iodoethyl)amino]propanoate
CID 134555980
3-[acetyl(benzyl)amino]-N-[(4-methylphenyl)methyl]propanamide
CID 113118207
(3-methyl-1-benzofuran-2-yl)methyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate
CID 86953805
3-[acetyl(benzyl)amino]-N-benzyl-N-methylpropanamide
CID 113118209
3-[acetyl(benzyl)amino]-N,N-diethylpropanamide
CID 113118249
4-[acetyl(benzyl)amino]butanoic acid
CID 92930357
3-[acetyl(benzyl)amino]-N-(2-aminoethyl)-N-(2-phenylethyl)propanamide
CID 120884500
ethyl 3-[benzyl-[2-(2-methylphenyl)acetyl]amino]propanoate
CID 43910778
ethyl 2-[3-[acetyl(benzyl)amino]propanoylamino]benzoate
CID 113118359
3-[acetyl-[(4-methylphenyl)methyl]amino]-N-benzyl-N-methylpropanamide
CID 113118746

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1-benzofuran-2-yl)methyl 3-[acetyl(benzyl)amino]propanoate?
The IUPAC name of (3-methyl-1-benzofuran-2-yl)methyl 3-[acetyl(benzyl)amino]propanoate (CID 86953756) is (3-methyl-1-benzofuran-2-yl)methyl 3-[acetyl(benzyl)amino]propanoate.
What is the SMILES notation for (3-methyl-1-benzofuran-2-yl)methyl 3-[acetyl(benzyl)amino]propanoate?
The canonical SMILES for (3-methyl-1-benzofuran-2-yl)methyl 3-[acetyl(benzyl)amino]propanoate is CC(=O)N(CCC(=O)OCc1oc2ccccc2c1C)Cc1ccccc1.
What is the InChIKey of (3-methyl-1-benzofuran-2-yl)methyl 3-[acetyl(benzyl)amino]propanoate?
The InChIKey is SYSMLURSFWPREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-16-19-10-6-7-11-20(19)27-21(16)15-26-22(25)12-13-23(17(2)24)14-18-8-4-3-5-9-18/h3-11H,12-15H2,1-2H3.
What are the key properties of (3-methyl-1-benzofuran-2-yl)methyl 3-[acetyl(benzyl)amino]propanoate?
(3-methyl-1-benzofuran-2-yl)methyl 3-[acetyl(benzyl)amino]propanoate has a molecular weight of 365.43 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-benzofuran-2-yl)methyl 3-[acetyl(benzyl)amino]propanoate is sourced from PubChem (CID 86953756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).