N-[(1S)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-2-(2-cyanophenoxy)acetamide

C21H21N3O3 — CID 9049565

IUPACN-[(1S)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-2-(2-cyanophenoxy)acetamide
SMILESCC(C)C[C@H](NC(=O)COc1ccccc1C#N)c1nc2ccccc2o1
InChIInChI=1S/C21H21N3O3/c1-14(2)11-17(21-24-16-8-4-6-10-19(16)27-21)23-20(25)13-26-18-9-5-3-7-15(18)12-22/h3-10,14,17H,11,13H2,1-2H3,(H,23,25)/t17-/m0/s1
InChIKeyVRJZLXVVHVVHLB-KRWDZBQOSA-N
MW363.42 g/mol
LogP3.98
Rot. Bonds7

About N-[(1S)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-2-(2-cyanophenoxy)acetamide

N-[(1S)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-2-(2-cyanophenoxy)acetamide (PubChem CID 9049565) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is N-[(1S)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-2-(2-cyanophenoxy)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-2-(2-cyanophenoxy)acetamide
PubChem CID9049565
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC NameN-[(1S)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-2-(2-cyanophenoxy)acetamide
SMILESCC(C)C[C@H](NC(=O)COc1ccccc1C#N)c1nc2ccccc2o1
InChIInChI=1S/C21H21N3O3/c1-14(2)11-17(21-24-16-8-4-6-10-19(16)27-21)23-20(25)13-26-18-9-5-3-7-15(18)12-22/h3-10,14,17H,11,13H2,1-2H3,(H,23,25)/t17-/m0/s1
InChIKeyVRJZLXVVHVVHLB-KRWDZBQOSA-N
XLogP3.98
TPSA88.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(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-(1H-benzimidazol-2-yl)ethyl]-2-(2-cyanophenoxy)acetamide
CID 60592703
2-(2-cyanophenoxy)-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2706739
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(2-cyanophenoxy)acetamide
CID 24599418
N-[(1S)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 9049482
2-(2-cyanophenoxy)-N-(1-methoxypropan-2-yl)acetamide
CID 24691899
2-(2-cyanophenoxy)-N-(1-methylsulfanylpropan-2-yl)acetamide
CID 115636054
2-(2-cyanophenoxy)-N-[1-(dimethylamino)propan-2-yl]acetamide
CID 82937600
(2S,3R)-2-[[2-(2-cyanophenoxy)acetyl]amino]-3-hydroxybutanoic acid
CID 104965105

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-2-(2-cyanophenoxy)acetamide?
The IUPAC name of N-[(1S)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-2-(2-cyanophenoxy)acetamide (CID 9049565) is N-[(1S)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-2-(2-cyanophenoxy)acetamide.
What is the SMILES notation for N-[(1S)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-2-(2-cyanophenoxy)acetamide?
The canonical SMILES for N-[(1S)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-2-(2-cyanophenoxy)acetamide is CC(C)C[C@H](NC(=O)COc1ccccc1C#N)c1nc2ccccc2o1.
What is the InChIKey of N-[(1S)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-2-(2-cyanophenoxy)acetamide?
The InChIKey is VRJZLXVVHVVHLB-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-14(2)11-17(21-24-16-8-4-6-10-19(16)27-21)23-20(25)13-26-18-9-5-3-7-15(18)12-22/h3-10,14,17H,11,13H2,1-2H3,(H,23,25)/t17-/m0/s1.
What are the key properties of N-[(1S)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-2-(2-cyanophenoxy)acetamide?
N-[(1S)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-2-(2-cyanophenoxy)acetamide has a molecular weight of 363.42 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-2-(2-cyanophenoxy)acetamide is sourced from PubChem (CID 9049565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).