3-N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]benzene-1,3-diamine;ethene

C18H26N4O — CID 154683922

IUPAC3-N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]benzene-1,3-diamine;ethene
SMILESC=C.Nc1cccc(NCCCCCc2nc(C3CC3)no2)c1
InChIInChI=1S/C16H22N4O.C2H4/c17-13-5-4-6-14(11-13)18-10-3-1-2-7-15-19-16(20-21-15)12-8-9-12;1-2/h4-6,11-12,18H,1-3,7-10,17H2;1-2H2
InChIKeyTUNHGJVDURCSEM-UHFFFAOYSA-N
MW314.43 g/mol
LogP4.16
Rot. Bonds8

About 3-N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]benzene-1,3-diamine;ethene

3-N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]benzene-1,3-diamine;ethene (PubChem CID 154683922) has the molecular formula C18H26N4O and a molecular weight of 314.43 g/mol. Its IUPAC name is 3-N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]benzene-1,3-diamine;ethene.

Molecular Properties

Compound Name3-N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]benzene-1,3-diamine;ethene
PubChem CID154683922
Molecular FormulaC18H26N4O
Molecular Weight314.43 g/mol
Exact Mass314.21
IUPAC Name3-N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]benzene-1,3-diamine;ethene
SMILESC=C.Nc1cccc(NCCCCCc2nc(C3CC3)no2)c1
InChIInChI=1S/C16H22N4O.C2H4/c17-13-5-4-6-14(11-13)18-10-3-1-2-7-15-19-16(20-21-15)12-8-9-12;1-2/h4-6,11-12,18H,1-3,7-10,17H2;1-2H2
InChIKeyTUNHGJVDURCSEM-UHFFFAOYSA-N
XLogP4.16
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]benzene-1,3-diamine;ethene?
The IUPAC name of 3-N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]benzene-1,3-diamine;ethene (CID 154683922) is 3-N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]benzene-1,3-diamine;ethene.
What is the SMILES notation for 3-N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]benzene-1,3-diamine;ethene?
The canonical SMILES for 3-N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]benzene-1,3-diamine;ethene is C=C.Nc1cccc(NCCCCCc2nc(C3CC3)no2)c1.
What is the InChIKey of 3-N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]benzene-1,3-diamine;ethene?
The InChIKey is TUNHGJVDURCSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O.C2H4/c17-13-5-4-6-14(11-13)18-10-3-1-2-7-15-19-16(20-21-15)12-8-9-12;1-2/h4-6,11-12,18H,1-3,7-10,17H2;1-2H2.
What are the key properties of 3-N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]benzene-1,3-diamine;ethene?
3-N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]benzene-1,3-diamine;ethene has a molecular weight of 314.43 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]benzene-1,3-diamine;ethene is sourced from PubChem (CID 154683922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).