N-[(1S)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-2-(4-bromophenoxy)acetamide

C20H21BrN2O3 — CID 9049595

IUPACN-[(1S)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-2-(4-bromophenoxy)acetamide
SMILESCC(C)C[C@H](NC(=O)COc1ccc(Br)cc1)c1nc2ccccc2o1
InChIInChI=1S/C20H21BrN2O3/c1-13(2)11-17(20-23-16-5-3-4-6-18(16)26-20)22-19(24)12-25-15-9-7-14(21)8-10-15/h3-10,13,17H,11-12H2,1-2H3,(H,22,24)/t17-/m0/s1
InChIKeySHDXHRYDFQPEOH-KRWDZBQOSA-N
MW417.30 g/mol
LogP4.87
Rot. Bonds7

About N-[(1S)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-2-(4-bromophenoxy)acetamide

N-[(1S)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-2-(4-bromophenoxy)acetamide (PubChem CID 9049595) has the molecular formula C20H21BrN2O3 and a molecular weight of 417.30 g/mol. Its IUPAC name is N-[(1S)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-2-(4-bromophenoxy)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-2-(4-bromophenoxy)acetamide
PubChem CID9049595
Molecular FormulaC20H21BrN2O3
Molecular Weight417.30 g/mol
Exact Mass416.07
IUPAC NameN-[(1S)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-2-(4-bromophenoxy)acetamide
SMILESCC(C)C[C@H](NC(=O)COc1ccc(Br)cc1)c1nc2ccccc2o1
InChIInChI=1S/C20H21BrN2O3/c1-13(2)11-17(20-23-16-5-3-4-6-18(16)26-20)22-19(24)12-25-15-9-7-14(21)8-10-15/h3-10,13,17H,11-12H2,1-2H3,(H,22,24)/t17-/m0/s1
InChIKeySHDXHRYDFQPEOH-KRWDZBQOSA-N
XLogP4.87
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-(2-cyanophenoxy)acetamide
CID 9049565
N-[1-(1,3-benzoxazol-2-yl)ethyl]-2-(4-chlorophenoxy)acetamide
CID 110278694
N-[(1S)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide
CID 9049656
N-[(1S)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 9049482
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]-1-benzofuran-2-carboxamide
CID 9049628
N-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-2-(4-bromophenoxy)acetamide
CID 1362317
2-(4-bromophenoxy)-N-(5-methylhexan-2-yl)acetamide
CID 112789363
2-(4-bromophenoxy)-N-[(1S)-1-phenylethyl]acetamide
CID 879347
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-bromophenoxy)acetamide
CID 2480534
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 91636763

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-2-(4-bromophenoxy)acetamide?
The IUPAC name of N-[(1S)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-2-(4-bromophenoxy)acetamide (CID 9049595) is N-[(1S)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-2-(4-bromophenoxy)acetamide.
What is the SMILES notation for N-[(1S)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-2-(4-bromophenoxy)acetamide?
The canonical SMILES for N-[(1S)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-2-(4-bromophenoxy)acetamide is CC(C)C[C@H](NC(=O)COc1ccc(Br)cc1)c1nc2ccccc2o1.
What is the InChIKey of N-[(1S)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-2-(4-bromophenoxy)acetamide?
The InChIKey is SHDXHRYDFQPEOH-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21BrN2O3/c1-13(2)11-17(20-23-16-5-3-4-6-18(16)26-20)22-19(24)12-25-15-9-7-14(21)8-10-15/h3-10,13,17H,11-12H2,1-2H3,(H,22,24)/t17-/m0/s1.
What are the key properties of N-[(1S)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-2-(4-bromophenoxy)acetamide?
N-[(1S)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-2-(4-bromophenoxy)acetamide has a molecular weight of 417.30 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-2-(4-bromophenoxy)acetamide is sourced from PubChem (CID 9049595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).