4-chloro-N-[2-(6-oxo-3,7-dihydro-2H-1,3-benzoxazol-2-yl)ethyl]butanamide

C13H17ClN2O3 — CID 19920268

IUPAC4-chloro-N-[2-(6-oxo-3,7-dihydro-2H-1,3-benzoxazol-2-yl)ethyl]butanamide
SMILESO=C1C=CC2=C(C1)OC(CCNC(=O)CCCCl)N2
InChIInChI=1S/C13H17ClN2O3/c14-6-1-2-12(18)15-7-5-13-16-10-4-3-9(17)8-11(10)19-13/h3-4,13,16H,1-2,5-8H2,(H,15,18)
InChIKeyXUOZEUPSQTXXDH-UHFFFAOYSA-N
MW284.74 g/mol
LogP1.20
Rot. Bonds6

About 4-chloro-N-[2-(6-oxo-3,7-dihydro-2H-1,3-benzoxazol-2-yl)ethyl]butanamide

4-chloro-N-[2-(6-oxo-3,7-dihydro-2H-1,3-benzoxazol-2-yl)ethyl]butanamide (PubChem CID 19920268) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 4-chloro-N-[2-(6-oxo-3,7-dihydro-2H-1,3-benzoxazol-2-yl)ethyl]butanamide.

Molecular Properties

Compound Name4-chloro-N-[2-(6-oxo-3,7-dihydro-2H-1,3-benzoxazol-2-yl)ethyl]butanamide
PubChem CID19920268
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name4-chloro-N-[2-(6-oxo-3,7-dihydro-2H-1,3-benzoxazol-2-yl)ethyl]butanamide
SMILESO=C1C=CC2=C(C1)OC(CCNC(=O)CCCCl)N2
InChIInChI=1S/C13H17ClN2O3/c14-6-1-2-12(18)15-7-5-13-16-10-4-3-9(17)8-11(10)19-13/h3-4,13,16H,1-2,5-8H2,(H,15,18)
InChIKeyXUOZEUPSQTXXDH-UHFFFAOYSA-N
XLogP1.20
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(6-oxo-3,7-dihydro-2H-1,3-benzoxazol-2-yl)ethyl]butanamide?
The IUPAC name of 4-chloro-N-[2-(6-oxo-3,7-dihydro-2H-1,3-benzoxazol-2-yl)ethyl]butanamide (CID 19920268) is 4-chloro-N-[2-(6-oxo-3,7-dihydro-2H-1,3-benzoxazol-2-yl)ethyl]butanamide.
What is the SMILES notation for 4-chloro-N-[2-(6-oxo-3,7-dihydro-2H-1,3-benzoxazol-2-yl)ethyl]butanamide?
The canonical SMILES for 4-chloro-N-[2-(6-oxo-3,7-dihydro-2H-1,3-benzoxazol-2-yl)ethyl]butanamide is O=C1C=CC2=C(C1)OC(CCNC(=O)CCCCl)N2.
What is the InChIKey of 4-chloro-N-[2-(6-oxo-3,7-dihydro-2H-1,3-benzoxazol-2-yl)ethyl]butanamide?
The InChIKey is XUOZEUPSQTXXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c14-6-1-2-12(18)15-7-5-13-16-10-4-3-9(17)8-11(10)19-13/h3-4,13,16H,1-2,5-8H2,(H,15,18).
What are the key properties of 4-chloro-N-[2-(6-oxo-3,7-dihydro-2H-1,3-benzoxazol-2-yl)ethyl]butanamide?
4-chloro-N-[2-(6-oxo-3,7-dihydro-2H-1,3-benzoxazol-2-yl)ethyl]butanamide has a molecular weight of 284.74 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(6-oxo-3,7-dihydro-2H-1,3-benzoxazol-2-yl)ethyl]butanamide is sourced from PubChem (CID 19920268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).