N-[(1R)-1-(4-tert-butylphenyl)ethyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide

C22H25NO3 — CID 94050094

IUPACN-[(1R)-1-(4-tert-butylphenyl)ethyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide
SMILESC[C@@H](NC(=O)C[C@@H]1OC(=O)c2ccccc21)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H25NO3/c1-14(15-9-11-16(12-10-15)22(2,3)4)23-20(24)13-19-17-7-5-6-8-18(17)21(25)26-19/h5-12,14,19H,13H2,1-4H3,(H,23,24)/t14-,19+/m1/s1
InChIKeyISIFZWCETWYMOH-KUHUBIRLSA-N
MW351.45 g/mol
LogP4.46
Rot. Bonds4

About N-[(1R)-1-(4-tert-butylphenyl)ethyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide

N-[(1R)-1-(4-tert-butylphenyl)ethyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide (PubChem CID 94050094) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is N-[(1R)-1-(4-tert-butylphenyl)ethyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-tert-butylphenyl)ethyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide
PubChem CID94050094
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC NameN-[(1R)-1-(4-tert-butylphenyl)ethyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide
SMILESC[C@@H](NC(=O)C[C@@H]1OC(=O)c2ccccc21)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H25NO3/c1-14(15-9-11-16(12-10-15)22(2,3)4)23-20(24)13-19-17-7-5-6-8-18(17)21(25)26-19/h5-12,14,19H,13H2,1-4H3,(H,23,24)/t14-,19+/m1/s1
InChIKeyISIFZWCETWYMOH-KUHUBIRLSA-N
XLogP4.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]acetamide
CID 94050091
N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide
CID 95282118
N-cyclopropyl-2-(3-oxo-1H-2-benzofuran-1-yl)acetamide
CID 4791695
N-cycloheptyl-2-(3-oxo-1H-2-benzofuran-1-yl)acetamide
CID 42910502
3-benzylsulfanyl-N-[1-(4-tert-butylphenyl)ethyl]propanamide
CID 132653746
N-[1-(4-tert-butylphenyl)ethyl]-5-hydroxypentanamide
CID 79198933
3-(2,2-dimethylpropyl)-3H-2-benzofuran-1-one;methane
CID 159182370
2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 9032844
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9185599
3-[2-(2-methylphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one
CID 127046240
N-[1-(4-tert-butylphenyl)ethyl]-3-(cyclopropylamino)propanamide
CID 60866018
N-[1-(4-tert-butylphenyl)ethyl]-2-(2-chlorophenoxy)acetamide
CID 132652703

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-tert-butylphenyl)ethyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide?
The IUPAC name of N-[(1R)-1-(4-tert-butylphenyl)ethyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide (CID 94050094) is N-[(1R)-1-(4-tert-butylphenyl)ethyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide.
What is the SMILES notation for N-[(1R)-1-(4-tert-butylphenyl)ethyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide?
The canonical SMILES for N-[(1R)-1-(4-tert-butylphenyl)ethyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide is C[C@@H](NC(=O)C[C@@H]1OC(=O)c2ccccc21)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[(1R)-1-(4-tert-butylphenyl)ethyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide?
The InChIKey is ISIFZWCETWYMOH-KUHUBIRLSA-N. The full InChI is InChI=1S/C22H25NO3/c1-14(15-9-11-16(12-10-15)22(2,3)4)23-20(24)13-19-17-7-5-6-8-18(17)21(25)26-19/h5-12,14,19H,13H2,1-4H3,(H,23,24)/t14-,19+/m1/s1.
What are the key properties of N-[(1R)-1-(4-tert-butylphenyl)ethyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide?
N-[(1R)-1-(4-tert-butylphenyl)ethyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide has a molecular weight of 351.45 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-tert-butylphenyl)ethyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide is sourced from PubChem (CID 94050094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).