4-(4-tert-butylphenyl)-4-oxo-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide

C21H22N2O4 — CID 110410924

IUPAC4-(4-tert-butylphenyl)-4-oxo-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide
SMILESCC(C)(C)c1ccc(C(=O)CCC(=O)Nc2ccc3oc(=O)[nH]c3c2)cc1
InChIInChI=1S/C21H22N2O4/c1-21(2,3)14-6-4-13(5-7-14)17(24)9-11-19(25)22-15-8-10-18-16(12-15)23-20(26)27-18/h4-8,10,12H,9,11H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyXMTBHXVDZNDYKM-UHFFFAOYSA-N
MW366.42 g/mol
LogP4.02
Rot. Bonds5

About 4-(4-tert-butylphenyl)-4-oxo-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide

4-(4-tert-butylphenyl)-4-oxo-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide (PubChem CID 110410924) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-4-oxo-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-4-oxo-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide
PubChem CID110410924
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name4-(4-tert-butylphenyl)-4-oxo-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide
SMILESCC(C)(C)c1ccc(C(=O)CCC(=O)Nc2ccc3oc(=O)[nH]c3c2)cc1
InChIInChI=1S/C21H22N2O4/c1-21(2,3)14-6-4-13(5-7-14)17(24)9-11-19(25)22-15-8-10-18-16(12-15)23-20(26)27-18/h4-8,10,12H,9,11H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyXMTBHXVDZNDYKM-UHFFFAOYSA-N
XLogP4.02
TPSA92.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-tert-butyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)benzamide
CID 38466226
4-tert-butyl-N-[2-oxo-2-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]ethyl]benzamide
CID 38467290
4-oxo-N-(2-oxo-3H-1,3-benzoxazol-5-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 38467775
4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 12925401
methyl 4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoate
CID 47157162
4-(3-methoxyphenyl)-4-oxo-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide
CID 110607947
3-acetamido-N-(2-oxo-3H-1,3-benzoxazol-5-yl)propanamide
CID 47160045
2,2-dimethyl-4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 65302361
N-(4-ethylphenyl)-4-oxo-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanamide
CID 110344752
7-amino-N-(2-oxo-3H-1,3-benzoxazol-5-yl)heptanamide;hydrochloride
CID 119709871
N-(3-acetylphenyl)-4-oxo-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanamide
CID 110344771
4-(4-methylphenyl)-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide
CID 110616272

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-4-oxo-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide?
The IUPAC name of 4-(4-tert-butylphenyl)-4-oxo-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide (CID 110410924) is 4-(4-tert-butylphenyl)-4-oxo-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide.
What is the SMILES notation for 4-(4-tert-butylphenyl)-4-oxo-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide?
The canonical SMILES for 4-(4-tert-butylphenyl)-4-oxo-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide is CC(C)(C)c1ccc(C(=O)CCC(=O)Nc2ccc3oc(=O)[nH]c3c2)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)-4-oxo-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide?
The InChIKey is XMTBHXVDZNDYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-21(2,3)14-6-4-13(5-7-14)17(24)9-11-19(25)22-15-8-10-18-16(12-15)23-20(26)27-18/h4-8,10,12H,9,11H2,1-3H3,(H,22,25)(H,23,26).
What are the key properties of 4-(4-tert-butylphenyl)-4-oxo-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide?
4-(4-tert-butylphenyl)-4-oxo-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide has a molecular weight of 366.42 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-4-oxo-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide is sourced from PubChem (CID 110410924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).