5-(2,4-dimethylpentan-3-ylamino)-3H-1,3-benzoxazol-2-one

C14H20N2O2 — CID 112743200

IUPAC5-(2,4-dimethylpentan-3-ylamino)-3H-1,3-benzoxazol-2-one
SMILESCC(C)C(Nc1ccc2oc(=O)[nH]c2c1)C(C)C
InChIInChI=1S/C14H20N2O2/c1-8(2)13(9(3)4)15-10-5-6-12-11(7-10)16-14(17)18-12/h5-9,13,15H,1-4H3,(H,16,17)
InChIKeyOCKHCQQAHHGBDH-UHFFFAOYSA-N
MW248.33 g/mol
LogP3.21
Rot. Bonds4

About 5-(2,4-dimethylpentan-3-ylamino)-3H-1,3-benzoxazol-2-one

5-(2,4-dimethylpentan-3-ylamino)-3H-1,3-benzoxazol-2-one (PubChem CID 112743200) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 5-(2,4-dimethylpentan-3-ylamino)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-(2,4-dimethylpentan-3-ylamino)-3H-1,3-benzoxazol-2-one
PubChem CID112743200
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name5-(2,4-dimethylpentan-3-ylamino)-3H-1,3-benzoxazol-2-one
SMILESCC(C)C(Nc1ccc2oc(=O)[nH]c2c1)C(C)C
InChIInChI=1S/C14H20N2O2/c1-8(2)13(9(3)4)15-10-5-6-12-11(7-10)16-14(17)18-12/h5-9,13,15H,1-4H3,(H,16,17)
InChIKeyOCKHCQQAHHGBDH-UHFFFAOYSA-N
XLogP3.21
TPSA58.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(1-amino-3-methylbutan-2-yl)amino]-3H-1,3-benzoxazol-2-one
CID 115137951
5-(1-aminopropan-2-ylamino)-3H-1,3-benzoxazol-2-one
CID 103388877
5-(1-cyclopropylpropan-2-ylamino)-3H-1,3-benzoxazol-2-one
CID 113489813
2-amino-3-methyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide
CID 43710360
5-[1-(2-chlorophenyl)ethylamino]-3H-1,3-benzoxazol-2-one
CID 43741517
5-[1-(4-fluorophenyl)propan-2-ylamino]-3H-1,3-benzoxazol-2-one
CID 114829036
(2R)-2-amino-N-(2-oxo-3H-1,3-benzoxazol-5-yl)propanamide
CID 78972326
5-[1-(2,5-dihydroxyphenyl)ethylamino]-3H-1,3-benzoxazol-2-one
CID 43741545
4-[1-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]ethyl]benzonitrile
CID 43741551
5-[1-(2,4-dichlorophenyl)ethylamino]-3H-1,3-benzoxazol-2-one
CID 43741578
5-[1-(5-fluoro-2-pyridinyl)ethylamino]-3H-1,3-benzoxazol-2-one
CID 83118011
(2S)-2-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]-N-[(1R)-1-phenylethyl]propanamide
CID 95307128

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dimethylpentan-3-ylamino)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-(2,4-dimethylpentan-3-ylamino)-3H-1,3-benzoxazol-2-one (CID 112743200) is 5-(2,4-dimethylpentan-3-ylamino)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-(2,4-dimethylpentan-3-ylamino)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-(2,4-dimethylpentan-3-ylamino)-3H-1,3-benzoxazol-2-one is CC(C)C(Nc1ccc2oc(=O)[nH]c2c1)C(C)C.
What is the InChIKey of 5-(2,4-dimethylpentan-3-ylamino)-3H-1,3-benzoxazol-2-one?
The InChIKey is OCKHCQQAHHGBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-8(2)13(9(3)4)15-10-5-6-12-11(7-10)16-14(17)18-12/h5-9,13,15H,1-4H3,(H,16,17).
What are the key properties of 5-(2,4-dimethylpentan-3-ylamino)-3H-1,3-benzoxazol-2-one?
5-(2,4-dimethylpentan-3-ylamino)-3H-1,3-benzoxazol-2-one has a molecular weight of 248.33 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethylpentan-3-ylamino)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 112743200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).