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

C11H18N4O — CID 54274547

IUPACN-[1-(5-isocyano-1,2,4-oxadiazol-3-yl)ethyl]-N-propylpropan-1-amine
SMILES[C-]#[N+]c1nc(C(C)N(CCC)CCC)no1
InChIInChI=1S/C11H18N4O/c1-5-7-15(8-6-2)9(3)10-13-11(12-4)16-14-10/h9H,5-8H2,1-3H3
InChIKeyRMMKEPUGICCGPL-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.80
Rot. Bonds6

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

N-[1-(5-isocyano-1,2,4-oxadiazol-3-yl)ethyl]-N-propylpropan-1-amine (PubChem CID 54274547) has the molecular formula C11H18N4O and a molecular weight of 222.29 g/mol. Its IUPAC name is N-[1-(5-isocyano-1,2,4-oxadiazol-3-yl)ethyl]-N-propylpropan-1-amine.

Molecular Properties

Compound NameN-[1-(5-isocyano-1,2,4-oxadiazol-3-yl)ethyl]-N-propylpropan-1-amine
PubChem CID54274547
Molecular FormulaC11H18N4O
Molecular Weight222.29 g/mol
Exact Mass222.15
IUPAC NameN-[1-(5-isocyano-1,2,4-oxadiazol-3-yl)ethyl]-N-propylpropan-1-amine
SMILES[C-]#[N+]c1nc(C(C)N(CCC)CCC)no1
InChIInChI=1S/C11H18N4O/c1-5-7-15(8-6-2)9(3)10-13-11(12-4)16-14-10/h9H,5-8H2,1-3H3
InChIKeyRMMKEPUGICCGPL-UHFFFAOYSA-N
XLogP2.80
TPSA46.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.80
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-[1-(5-isocyano-1,2,4-oxadiazol-3-yl)ethyl]-N-propylpropan-1-amine?
The IUPAC name of N-[1-(5-isocyano-1,2,4-oxadiazol-3-yl)ethyl]-N-propylpropan-1-amine (CID 54274547) is N-[1-(5-isocyano-1,2,4-oxadiazol-3-yl)ethyl]-N-propylpropan-1-amine.
What is the SMILES notation for N-[1-(5-isocyano-1,2,4-oxadiazol-3-yl)ethyl]-N-propylpropan-1-amine?
The canonical SMILES for N-[1-(5-isocyano-1,2,4-oxadiazol-3-yl)ethyl]-N-propylpropan-1-amine is [C-]#[N+]c1nc(C(C)N(CCC)CCC)no1.
What is the InChIKey of N-[1-(5-isocyano-1,2,4-oxadiazol-3-yl)ethyl]-N-propylpropan-1-amine?
The InChIKey is RMMKEPUGICCGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O/c1-5-7-15(8-6-2)9(3)10-13-11(12-4)16-14-10/h9H,5-8H2,1-3H3.
What are the key properties of N-[1-(5-isocyano-1,2,4-oxadiazol-3-yl)ethyl]-N-propylpropan-1-amine?
N-[1-(5-isocyano-1,2,4-oxadiazol-3-yl)ethyl]-N-propylpropan-1-amine has a molecular weight of 222.29 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-isocyano-1,2,4-oxadiazol-3-yl)ethyl]-N-propylpropan-1-amine is sourced from PubChem (CID 54274547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).