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

C11H18N4O — CID 22914313

IUPACN-[[3-(isocyanomethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propylpropan-1-amine
SMILES[C-]#[N+]Cc1noc(CN(CCC)CCC)n1
InChIInChI=1S/C11H18N4O/c1-4-6-15(7-5-2)9-11-13-10(8-12-3)14-16-11/h4-9H2,1-2H3
InChIKeyMEOGCVHLQDYJIM-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.11
Rot. Bonds7

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

N-[[3-(isocyanomethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propylpropan-1-amine (PubChem CID 22914313) has the molecular formula C11H18N4O and a molecular weight of 222.29 g/mol. Its IUPAC name is N-[[3-(isocyanomethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-(isocyanomethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propylpropan-1-amine
PubChem CID22914313
Molecular FormulaC11H18N4O
Molecular Weight222.29 g/mol
Exact Mass222.15
IUPAC NameN-[[3-(isocyanomethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propylpropan-1-amine
SMILES[C-]#[N+]Cc1noc(CN(CCC)CCC)n1
InChIInChI=1S/C11H18N4O/c1-4-6-15(7-5-2)9-11-13-10(8-12-3)14-16-11/h4-9H2,1-2H3
InChIKeyMEOGCVHLQDYJIM-UHFFFAOYSA-N
XLogP2.11
TPSA46.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(isocyanomethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propylpropan-1-amine?
The IUPAC name of N-[[3-(isocyanomethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propylpropan-1-amine (CID 22914313) is N-[[3-(isocyanomethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propylpropan-1-amine.
What is the SMILES notation for N-[[3-(isocyanomethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propylpropan-1-amine?
The canonical SMILES for N-[[3-(isocyanomethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propylpropan-1-amine is [C-]#[N+]Cc1noc(CN(CCC)CCC)n1.
What is the InChIKey of N-[[3-(isocyanomethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propylpropan-1-amine?
The InChIKey is MEOGCVHLQDYJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O/c1-4-6-15(7-5-2)9-11-13-10(8-12-3)14-16-11/h4-9H2,1-2H3.
What are the key properties of N-[[3-(isocyanomethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propylpropan-1-amine?
N-[[3-(isocyanomethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propylpropan-1-amine has a molecular weight of 222.29 g/mol, XLogP of 2.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(isocyanomethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propylpropan-1-amine is sourced from PubChem (CID 22914313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).