N-[(1R)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-1-benzofuran-2-carboxamide

C21H20N2O3 — CID 9049628

IUPACN-[(1R)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-1-benzofuran-2-carboxamide
SMILESCC(C)C[C@@H](NC(=O)c1cc2ccccc2o1)c1nc2ccccc2o1
InChIInChI=1S/C21H20N2O3/c1-13(2)11-16(21-23-15-8-4-6-10-18(15)26-21)22-20(24)19-12-14-7-3-5-9-17(14)25-19/h3-10,12-13,16H,11H2,1-2H3,(H,22,24)/t16-/m1/s1
InChIKeyVYDDIZGLOCKLIG-MRXNPFEDSA-N
MW348.40 g/mol
LogP5.09
Rot. Bonds5

About N-[(1R)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-1-benzofuran-2-carboxamide

N-[(1R)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-1-benzofuran-2-carboxamide (PubChem CID 9049628) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is N-[(1R)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-1-benzofuran-2-carboxamide
PubChem CID9049628
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC NameN-[(1R)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-1-benzofuran-2-carboxamide
SMILESCC(C)C[C@@H](NC(=O)c1cc2ccccc2o1)c1nc2ccccc2o1
InChIInChI=1S/C21H20N2O3/c1-13(2)11-16(21-23-15-8-4-6-10-18(15)26-21)22-20(24)19-12-14-7-3-5-9-17(14)25-19/h3-10,12-13,16H,11H2,1-2H3,(H,22,24)/t16-/m1/s1
InChIKeyVYDDIZGLOCKLIG-MRXNPFEDSA-N
XLogP5.09
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.40
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-3,5-dimethoxybenzamide
CID 9049529
N-[(1R)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-4-methoxybenzamide
CID 9049434
N-(1-amino-4-methylpentan-2-yl)-1-benzofuran-2-carboxamide;hydrochloride
CID 119585558
N-(4-aminopentan-2-yl)-1-benzofuran-2-carboxamide
CID 113376830
N-[(1S)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 9049482
N-[(1S)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-2-(2-ethoxyphenoxy)acetamide
CID 9049601
N-[(1S)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-2-(4-bromophenoxy)acetamide
CID 9049595
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-1-benzofuran-2-carboxamide
CID 9366960
methyl 2-(1-benzofuran-2-carbonylamino)propanoate
CID 19167935
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-1-benzofuran-2-carboxamide
CID 9366962
N-[(1S)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide
CID 9049656
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-benzofuran-2-carboxamide
CID 4876620

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(1R)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-1-benzofuran-2-carboxamide (CID 9049628) is N-[(1R)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(1R)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(1R)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-1-benzofuran-2-carboxamide is CC(C)C[C@@H](NC(=O)c1cc2ccccc2o1)c1nc2ccccc2o1.
What is the InChIKey of N-[(1R)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-1-benzofuran-2-carboxamide?
The InChIKey is VYDDIZGLOCKLIG-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-13(2)11-16(21-23-15-8-4-6-10-18(15)26-21)22-20(24)19-12-14-7-3-5-9-17(14)25-19/h3-10,12-13,16H,11H2,1-2H3,(H,22,24)/t16-/m1/s1.
What are the key properties of N-[(1R)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-1-benzofuran-2-carboxamide?
N-[(1R)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-1-benzofuran-2-carboxamide has a molecular weight of 348.40 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 9049628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).