2-[(3-methylphenyl)methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide

C21H23NO3 — CID 172759129

IUPAC2-[(3-methylphenyl)methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide
SMILESCCCC(Cc1cccc(C)c1)C(=O)Nc1ccc2c(c1)COC2=O
InChIInChI=1S/C21H23NO3/c1-3-5-16(11-15-7-4-6-14(2)10-15)20(23)22-18-8-9-19-17(12-18)13-25-21(19)24/h4,6-10,12,16H,3,5,11,13H2,1-2H3,(H,22,23)
InChIKeyLLBKOPYKRJOVKU-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.26
Rot. Bonds6

About 2-[(3-methylphenyl)methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide

2-[(3-methylphenyl)methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide (PubChem CID 172759129) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide.

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide
PubChem CID172759129
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name2-[(3-methylphenyl)methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide
SMILESCCCC(Cc1cccc(C)c1)C(=O)Nc1ccc2c(c1)COC2=O
InChIInChI=1S/C21H23NO3/c1-3-5-16(11-15-7-4-6-14(2)10-15)20(23)22-18-8-9-19-17(12-18)13-25-21(19)24/h4,6-10,12,16H,3,5,11,13H2,1-2H3,(H,22,23)
InChIKeyLLBKOPYKRJOVKU-UHFFFAOYSA-N
XLogP4.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-N-(3-methylphenyl)pentanamide
CID 20659416
3-(3-methylphenyl)-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]propanoic acid
CID 22645460
3-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)butanamide
CID 860482
N-(cyanomethyl)-3-(3-methylphenyl)-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]propanamide
CID 142096586
(4R)-2-[(3-methylphenyl)methyl]-4-[2-(4-propylphenyl)ethyl]pentanedioic acid
CID 70070826
(2S)-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 71754998
methyl 2-[(2-aminopentanoylamino)methyl]-3-(3-methylphenyl)propanoate
CID 119320341
2-ethyl-N-[7-(2-ethylbutanoylamino)-9H-fluoren-2-yl]butanamide
CID 9320374
2-benzyl-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenyloxetane-2-carboxamide
CID 142265013
5-propyl-3H-2-benzofuran-1-one
CID 123428472
3-[4-cyano-4-[[3-(3-methylphenyl)-2-[(3-oxo-1H-2-benzofuran-5-yl)amino]propanoyl]amino]butyl]benzoic acid
CID 23533854
(2S)-2-amino-N-(3-methylphenyl)-3-phenylpropanamide
CID 22691206

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide?
The IUPAC name of 2-[(3-methylphenyl)methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide (CID 172759129) is 2-[(3-methylphenyl)methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide.
What is the SMILES notation for 2-[(3-methylphenyl)methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide?
The canonical SMILES for 2-[(3-methylphenyl)methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide is CCCC(Cc1cccc(C)c1)C(=O)Nc1ccc2c(c1)COC2=O.
What is the InChIKey of 2-[(3-methylphenyl)methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide?
The InChIKey is LLBKOPYKRJOVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-3-5-16(11-15-7-4-6-14(2)10-15)20(23)22-18-8-9-19-17(12-18)13-25-21(19)24/h4,6-10,12,16H,3,5,11,13H2,1-2H3,(H,22,23).
What are the key properties of 2-[(3-methylphenyl)methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide?
2-[(3-methylphenyl)methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide has a molecular weight of 337.42 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide is sourced from PubChem (CID 172759129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).