N-[[5-(2-methyl-1,4-oxazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine

C12H22N4O2 — CID 106961117

IUPACN-[[5-(2-methyl-1,4-oxazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(N2CCCOC(C)C2)o1
InChIInChI=1S/C12H22N4O2/c1-3-5-13-8-11-14-15-12(18-11)16-6-4-7-17-10(2)9-16/h10,13H,3-9H2,1-2H3
InChIKeyLCQQKDXJVWSFEN-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.18
Rot. Bonds5

About N-[[5-(2-methyl-1,4-oxazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine

N-[[5-(2-methyl-1,4-oxazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine (PubChem CID 106961117) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is N-[[5-(2-methyl-1,4-oxazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(2-methyl-1,4-oxazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
PubChem CID106961117
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC NameN-[[5-(2-methyl-1,4-oxazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(N2CCCOC(C)C2)o1
InChIInChI=1S/C12H22N4O2/c1-3-5-13-8-11-14-15-12(18-11)16-6-4-7-17-10(2)9-16/h10,13H,3-9H2,1-2H3
InChIKeyLCQQKDXJVWSFEN-UHFFFAOYSA-N
XLogP1.18
TPSA63.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.18
H-Bond Donors ≤ 51
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 N-[[5-(2-methyl-1,4-oxazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(2-methyl-1,4-oxazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine (CID 106961117) is N-[[5-(2-methyl-1,4-oxazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(2-methyl-1,4-oxazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(2-methyl-1,4-oxazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine is CCCNCc1nnc(N2CCCOC(C)C2)o1.
What is the InChIKey of N-[[5-(2-methyl-1,4-oxazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
The InChIKey is LCQQKDXJVWSFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-3-5-13-8-11-14-15-12(18-11)16-6-4-7-17-10(2)9-16/h10,13H,3-9H2,1-2H3.
What are the key properties of N-[[5-(2-methyl-1,4-oxazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
N-[[5-(2-methyl-1,4-oxazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine has a molecular weight of 254.33 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-methyl-1,4-oxazepan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 106961117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).