3-[4-[[3-(1-benzofuran-2-yl)propanoylamino]methyl]phenyl]propanoic acid

C21H21NO4 — CID 167847200

IUPAC3-[4-[[3-(1-benzofuran-2-yl)propanoylamino]methyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(CNC(=O)CCc2cc3ccccc3o2)cc1
InChIInChI=1S/C21H21NO4/c23-20(11-10-18-13-17-3-1-2-4-19(17)26-18)22-14-16-7-5-15(6-8-16)9-12-21(24)25/h1-8,13H,9-12,14H2,(H,22,23)(H,24,25)
InChIKeyYNYAKLPFFPQMOK-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.70
Rot. Bonds8

About 3-[4-[[3-(1-benzofuran-2-yl)propanoylamino]methyl]phenyl]propanoic acid

3-[4-[[3-(1-benzofuran-2-yl)propanoylamino]methyl]phenyl]propanoic acid (PubChem CID 167847200) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 3-[4-[[3-(1-benzofuran-2-yl)propanoylamino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(1-benzofuran-2-yl)propanoylamino]methyl]phenyl]propanoic acid
PubChem CID167847200
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name3-[4-[[3-(1-benzofuran-2-yl)propanoylamino]methyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(CNC(=O)CCc2cc3ccccc3o2)cc1
InChIInChI=1S/C21H21NO4/c23-20(11-10-18-13-17-3-1-2-4-19(17)26-18)22-14-16-7-5-15(6-8-16)9-12-21(24)25/h1-8,13H,9-12,14H2,(H,22,23)(H,24,25)
InChIKeyYNYAKLPFFPQMOK-UHFFFAOYSA-N
XLogP3.70
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[4-[[3-(1-benzofuran-2-yl)propanoylamino]methyl]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-[(1-benzofuran-2-ylmethylamino)methyl]phenyl]propanoic acid
CID 18376227
3-(1-benzofuran-2-yl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]propanamide
CID 32695433
3-(1-benzofuran-2-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]propanamide
CID 120944376
3-dibenzofuran-2-ylpropanoic acid
CID 2728916
N-[[4-(bromomethyl)phenyl]methyl]-3-phenylpropanamide
CID 107233854
N-[2-(1-benzofuran-2-yl)ethyl]-4-(methylamino)butanamide
CID 119799114
N-[2-(1-benzofuran-2-ylmethylamino)-2-oxoethyl]benzamide
CID 87018603
N-[(2R)-1-(1-benzofuran-2-yl)propan-2-yl]-3-(4-methoxyphenyl)propanamide
CID 124759090
N-(1-benzofuran-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 86994462
N-(2-aminoethyl)-3-(1-benzofuran-2-yl)-N-(2-phenylethyl)propanamide
CID 120885666
N-[(3,4-difluorophenyl)methyl]-3-phenylpropanamide
CID 110781032
N-[1-(1-benzofuran-2-yl)propan-2-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 119104171

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(1-benzofuran-2-yl)propanoylamino]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-(1-benzofuran-2-yl)propanoylamino]methyl]phenyl]propanoic acid (CID 167847200) is 3-[4-[[3-(1-benzofuran-2-yl)propanoylamino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-(1-benzofuran-2-yl)propanoylamino]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-(1-benzofuran-2-yl)propanoylamino]methyl]phenyl]propanoic acid is O=C(O)CCc1ccc(CNC(=O)CCc2cc3ccccc3o2)cc1.
What is the InChIKey of 3-[4-[[3-(1-benzofuran-2-yl)propanoylamino]methyl]phenyl]propanoic acid?
The InChIKey is YNYAKLPFFPQMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c23-20(11-10-18-13-17-3-1-2-4-19(17)26-18)22-14-16-7-5-15(6-8-16)9-12-21(24)25/h1-8,13H,9-12,14H2,(H,22,23)(H,24,25).
What are the key properties of 3-[4-[[3-(1-benzofuran-2-yl)propanoylamino]methyl]phenyl]propanoic acid?
3-[4-[[3-(1-benzofuran-2-yl)propanoylamino]methyl]phenyl]propanoic acid has a molecular weight of 351.40 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(1-benzofuran-2-yl)propanoylamino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 167847200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).