4-methyl-1-[5-(propylaminomethyl)-1,3,4-oxadiazol-2-yl]azepan-4-ol

C13H24N4O2 — CID 107409289

IUPAC4-methyl-1-[5-(propylaminomethyl)-1,3,4-oxadiazol-2-yl]azepan-4-ol
SMILESCCCNCc1nnc(N2CCCC(C)(O)CC2)o1
InChIInChI=1S/C13H24N4O2/c1-3-7-14-10-11-15-16-12(19-11)17-8-4-5-13(2,18)6-9-17/h14,18H,3-10H2,1-2H3
InChIKeyUKUSARPSUSUPOX-UHFFFAOYSA-N
MW268.36 g/mol
LogP1.31
Rot. Bonds5

About 4-methyl-1-[5-(propylaminomethyl)-1,3,4-oxadiazol-2-yl]azepan-4-ol

4-methyl-1-[5-(propylaminomethyl)-1,3,4-oxadiazol-2-yl]azepan-4-ol (PubChem CID 107409289) has the molecular formula C13H24N4O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 4-methyl-1-[5-(propylaminomethyl)-1,3,4-oxadiazol-2-yl]azepan-4-ol.

Molecular Properties

Compound Name4-methyl-1-[5-(propylaminomethyl)-1,3,4-oxadiazol-2-yl]azepan-4-ol
PubChem CID107409289
Molecular FormulaC13H24N4O2
Molecular Weight268.36 g/mol
Exact Mass268.19
IUPAC Name4-methyl-1-[5-(propylaminomethyl)-1,3,4-oxadiazol-2-yl]azepan-4-ol
SMILESCCCNCc1nnc(N2CCCC(C)(O)CC2)o1
InChIInChI=1S/C13H24N4O2/c1-3-7-14-10-11-15-16-12(19-11)17-8-4-5-13(2,18)6-9-17/h14,18H,3-10H2,1-2H3
InChIKeyUKUSARPSUSUPOX-UHFFFAOYSA-N
XLogP1.31
TPSA74.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[5-(propylaminomethyl)-1,3,4-oxadiazol-2-yl]azepan-4-ol?
The IUPAC name of 4-methyl-1-[5-(propylaminomethyl)-1,3,4-oxadiazol-2-yl]azepan-4-ol (CID 107409289) is 4-methyl-1-[5-(propylaminomethyl)-1,3,4-oxadiazol-2-yl]azepan-4-ol.
What is the SMILES notation for 4-methyl-1-[5-(propylaminomethyl)-1,3,4-oxadiazol-2-yl]azepan-4-ol?
The canonical SMILES for 4-methyl-1-[5-(propylaminomethyl)-1,3,4-oxadiazol-2-yl]azepan-4-ol is CCCNCc1nnc(N2CCCC(C)(O)CC2)o1.
What is the InChIKey of 4-methyl-1-[5-(propylaminomethyl)-1,3,4-oxadiazol-2-yl]azepan-4-ol?
The InChIKey is UKUSARPSUSUPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2/c1-3-7-14-10-11-15-16-12(19-11)17-8-4-5-13(2,18)6-9-17/h14,18H,3-10H2,1-2H3.
What are the key properties of 4-methyl-1-[5-(propylaminomethyl)-1,3,4-oxadiazol-2-yl]azepan-4-ol?
4-methyl-1-[5-(propylaminomethyl)-1,3,4-oxadiazol-2-yl]azepan-4-ol has a molecular weight of 268.36 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[5-(propylaminomethyl)-1,3,4-oxadiazol-2-yl]azepan-4-ol is sourced from PubChem (CID 107409289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).