N-[2-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]heptyl]-N-hydroxyformamide

C17H21N3O5 — CID 11163828

IUPACN-[2-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]heptyl]-N-hydroxyformamide
SMILESCCCCCC(CN(O)C=O)c1nnc(-c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C17H21N3O5/c1-2-3-4-5-13(9-20(22)10-21)17-19-18-16(25-17)12-6-7-14-15(8-12)24-11-23-14/h6-8,10,13,22H,2-5,9,11H2,1H3
InChIKeyMNBFMDZYTVGHFO-UHFFFAOYSA-N
MW347.37 g/mol
LogP2.98
Rot. Bonds9

About N-[2-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]heptyl]-N-hydroxyformamide

N-[2-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]heptyl]-N-hydroxyformamide (PubChem CID 11163828) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is N-[2-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]heptyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[2-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]heptyl]-N-hydroxyformamide
PubChem CID11163828
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC NameN-[2-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]heptyl]-N-hydroxyformamide
SMILESCCCCCC(CN(O)C=O)c1nnc(-c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C17H21N3O5/c1-2-3-4-5-13(9-20(22)10-21)17-19-18-16(25-17)12-6-7-14-15(8-12)24-11-23-14/h6-8,10,13,22H,2-5,9,11H2,1H3
InChIKeyMNBFMDZYTVGHFO-UHFFFAOYSA-N
XLogP2.98
TPSA97.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]heptyl]-N-hydroxyformamide?
The IUPAC name of N-[2-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]heptyl]-N-hydroxyformamide (CID 11163828) is N-[2-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]heptyl]-N-hydroxyformamide.
What is the SMILES notation for N-[2-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]heptyl]-N-hydroxyformamide?
The canonical SMILES for N-[2-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]heptyl]-N-hydroxyformamide is CCCCCC(CN(O)C=O)c1nnc(-c2ccc3c(c2)OCO3)o1.
What is the InChIKey of N-[2-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]heptyl]-N-hydroxyformamide?
The InChIKey is MNBFMDZYTVGHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-2-3-4-5-13(9-20(22)10-21)17-19-18-16(25-17)12-6-7-14-15(8-12)24-11-23-14/h6-8,10,13,22H,2-5,9,11H2,1H3.
What are the key properties of N-[2-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]heptyl]-N-hydroxyformamide?
N-[2-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]heptyl]-N-hydroxyformamide has a molecular weight of 347.37 g/mol, XLogP of 2.98, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]heptyl]-N-hydroxyformamide is sourced from PubChem (CID 11163828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).