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

C22H21N3O4 — CID 9049482

IUPACN-[(1S)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
SMILESCC(C)C[C@H](NC(=O)CN1C(=O)c2ccccc2C1=O)c1nc2ccccc2o1
InChIInChI=1S/C22H21N3O4/c1-13(2)11-17(20-24-16-9-5-6-10-18(16)29-20)23-19(26)12-25-21(27)14-7-3-4-8-15(14)22(25)28/h3-10,13,17H,11-12H2,1-2H3,(H,23,26)/t17-/m0/s1
InChIKeyRYXUUKXHCXWZTA-KRWDZBQOSA-N
MW391.43 g/mol
LogP3.33
Rot. Bonds6

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

N-[(1S)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-2-(1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 9049482) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is N-[(1S)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-2-(1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
PubChem CID9049482
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC NameN-[(1S)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
SMILESCC(C)C[C@H](NC(=O)CN1C(=O)c2ccccc2C1=O)c1nc2ccccc2o1
InChIInChI=1S/C22H21N3O4/c1-13(2)11-17(20-24-16-9-5-6-10-18(16)29-20)23-19(26)12-25-21(27)14-7-3-4-8-15(14)22(25)28/h3-10,13,17H,11-12H2,1-2H3,(H,23,26)/t17-/m0/s1
InChIKeyRYXUUKXHCXWZTA-KRWDZBQOSA-N
XLogP3.33
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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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]-1-benzofuran-2-carboxamide
CID 9049628
N-[(1R)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-4-methoxybenzamide
CID 9049434
N-[(1S)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-2-(2-cyanophenoxy)acetamide
CID 9049565
N-[(1R)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-3,5-dimethoxybenzamide
CID 9049529
N-(1-amino-4-methylpentan-2-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 119587577
N-[(1S)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide
CID 9049656
3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-3-phenylpropanoic acid
CID 53215949
2-(1,3-dioxoisoindol-2-yl)-N-(2-methylpropyl)acetamide
CID 2787083
2-(1,3-dioxoisoindol-2-yl)-N-[(1R)-1-(furan-2-yl)ethyl]acetamide
CID 9017578
N-(3,3-dimethyl-1-phenylbutyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 55690067

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-2-(1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-[(1S)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-2-(1,3-dioxoisoindol-2-yl)acetamide (CID 9049482) is N-[(1S)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-2-(1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-2-(1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-[(1S)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-2-(1,3-dioxoisoindol-2-yl)acetamide is CC(C)C[C@H](NC(=O)CN1C(=O)c2ccccc2C1=O)c1nc2ccccc2o1.
What is the InChIKey of N-[(1S)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-2-(1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is RYXUUKXHCXWZTA-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-13(2)11-17(20-24-16-9-5-6-10-18(16)29-20)23-19(26)12-25-21(27)14-7-3-4-8-15(14)22(25)28/h3-10,13,17H,11-12H2,1-2H3,(H,23,26)/t17-/m0/s1.
What are the key properties of N-[(1S)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-2-(1,3-dioxoisoindol-2-yl)acetamide?
N-[(1S)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-2-(1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 391.43 g/mol, XLogP of 3.33, 6 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-(1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 9049482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).