N'-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanehydrazide

C13H17N3O3 — CID 116846543

IUPACN'-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanehydrazide
SMILESCNNC(=O)CCCc1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C13H17N3O3/c1-14-15-12(17)5-3-4-9-6-7-10-11(8-9)19-13(18)16(10)2/h6-8,14H,3-5H2,1-2H3,(H,15,17)
InChIKeyZQNVKJFSFOQJOE-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.70
Rot. Bonds5

About N'-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanehydrazide

N'-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanehydrazide (PubChem CID 116846543) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is N'-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanehydrazide.

Molecular Properties

Compound NameN'-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanehydrazide
PubChem CID116846543
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC NameN'-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanehydrazide
SMILESCNNC(=O)CCCc1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C13H17N3O3/c1-14-15-12(17)5-3-4-9-6-7-10-11(8-9)19-13(18)16(10)2/h6-8,14H,3-5H2,1-2H3,(H,15,17)
InChIKeyZQNVKJFSFOQJOE-UHFFFAOYSA-N
XLogP0.70
TPSA76.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethyl]acetamide
CID 115162152
2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)acetohydrazide
CID 116843407
5-(4-fluorophenyl)-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)pentanamide
CID 110616444
3-chloro-N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]propanamide
CID 115162532
6-[3-(diethylamino)propyl]-3-methyl-1,3-benzoxazol-2-one
CID 14751611
3-methyl-6-[3-(4-methylpiperazin-1-yl)propyl]-1,3-benzoxazol-2-one
CID 14751607
3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]-3-oxopropanoic acid
CID 115163423
N-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethyl]cyclopropanecarboxamide
CID 110792130
6-(methoxymethyl)-3-methyl-1,3-benzoxazol-2-one
CID 116932265
3,3-dimethyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]butanamide
CID 110786656
3-methyl-6-[(3-oxobutylamino)methyl]-1,3-benzoxazol-2-one
CID 115235713
3-methyl-6-[[4-(methylamino)phenyl]methyl]-1,3-benzoxazol-2-one
CID 116926141

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanehydrazide?
The IUPAC name of N'-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanehydrazide (CID 116846543) is N'-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanehydrazide.
What is the SMILES notation for N'-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanehydrazide?
The canonical SMILES for N'-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanehydrazide is CNNC(=O)CCCc1ccc2c(c1)oc(=O)n2C.
What is the InChIKey of N'-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanehydrazide?
The InChIKey is ZQNVKJFSFOQJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-14-15-12(17)5-3-4-9-6-7-10-11(8-9)19-13(18)16(10)2/h6-8,14H,3-5H2,1-2H3,(H,15,17).
What are the key properties of N'-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanehydrazide?
N'-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanehydrazide has a molecular weight of 263.30 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanehydrazide is sourced from PubChem (CID 116846543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).