3-N-[(E)-1-phenylpropan-2-ylideneamino]-1,2,5-oxadiazole-3,4-diamine

C11H13N5O — CID 21230448

IUPAC3-N-[(E)-1-phenylpropan-2-ylideneamino]-1,2,5-oxadiazole-3,4-diamine
SMILESC/C(Cc1ccccc1)=N\Nc1nonc1N
InChIInChI=1S/C11H13N5O/c1-8(7-9-5-3-2-4-6-9)13-14-11-10(12)15-17-16-11/h2-6H,7H2,1H3,(H2,12,15)(H,14,16)/b13-8+
InChIKeyQJMUWQFIIPVRPT-MDWZMJQESA-N
MW231.26 g/mol
LogP1.68
Rot. Bonds4

About 3-N-[(E)-1-phenylpropan-2-ylideneamino]-1,2,5-oxadiazole-3,4-diamine

3-N-[(E)-1-phenylpropan-2-ylideneamino]-1,2,5-oxadiazole-3,4-diamine (PubChem CID 21230448) has the molecular formula C11H13N5O and a molecular weight of 231.26 g/mol. Its IUPAC name is 3-N-[(E)-1-phenylpropan-2-ylideneamino]-1,2,5-oxadiazole-3,4-diamine.

Molecular Properties

Compound Name3-N-[(E)-1-phenylpropan-2-ylideneamino]-1,2,5-oxadiazole-3,4-diamine
PubChem CID21230448
Molecular FormulaC11H13N5O
Molecular Weight231.26 g/mol
Exact Mass231.11
IUPAC Name3-N-[(E)-1-phenylpropan-2-ylideneamino]-1,2,5-oxadiazole-3,4-diamine
SMILESC/C(Cc1ccccc1)=N\Nc1nonc1N
InChIInChI=1S/C11H13N5O/c1-8(7-9-5-3-2-4-6-9)13-14-11-10(12)15-17-16-11/h2-6H,7H2,1H3,(H2,12,15)(H,14,16)/b13-8+
InChIKeyQJMUWQFIIPVRPT-MDWZMJQESA-N
XLogP1.68
TPSA89.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-(1-phenylpropan-2-ylideneamino)-1,2,5-oxadiazole-3-carboxamide
CID 915598
(E)-1-phenylpropan-2-ylidenehydrazine
CID 15578189
N,N'-bis[(Z)-1-phenylpropan-2-ylideneamino]butanediamide
CID 6379679
4-nitro-N-(1-phenylpropan-2-ylideneamino)aniline
CID 4640620
N-[(E)-1-(4-methoxyphenyl)propan-2-ylideneamino]aniline
CID 6005812
N-[(E)-1-phenylpropan-2-ylideneamino]benzenesulfonamide
CID 6024273
2-[(Z)-1-phenylpropan-2-ylideneamino]guanidine
CID 5493424
4-amino-N'-phenyl-N-phenylmethoxy-1,2,5-oxadiazole-3-carboximidamide
CID 30023841
1-(4-amino-1,2,5-oxadiazol-3-yl)-3-(butan-2-ylideneamino)urea
CID 3736534
N-(1-phenylpropan-2-ylideneamino)-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6754175
N-(4-amino-1,2,5-oxadiazol-3-yl)-2-phenylsulfanylacetamide
CID 3910053
N',N'-dimethyl-N-[(E)-1-phenylpropan-2-ylideneamino]propane-1,3-diamine
CID 117066563

Frequently Asked Questions

What is the IUPAC name of 3-N-[(E)-1-phenylpropan-2-ylideneamino]-1,2,5-oxadiazole-3,4-diamine?
The IUPAC name of 3-N-[(E)-1-phenylpropan-2-ylideneamino]-1,2,5-oxadiazole-3,4-diamine (CID 21230448) is 3-N-[(E)-1-phenylpropan-2-ylideneamino]-1,2,5-oxadiazole-3,4-diamine.
What is the SMILES notation for 3-N-[(E)-1-phenylpropan-2-ylideneamino]-1,2,5-oxadiazole-3,4-diamine?
The canonical SMILES for 3-N-[(E)-1-phenylpropan-2-ylideneamino]-1,2,5-oxadiazole-3,4-diamine is C/C(Cc1ccccc1)=N\Nc1nonc1N.
What is the InChIKey of 3-N-[(E)-1-phenylpropan-2-ylideneamino]-1,2,5-oxadiazole-3,4-diamine?
The InChIKey is QJMUWQFIIPVRPT-MDWZMJQESA-N. The full InChI is InChI=1S/C11H13N5O/c1-8(7-9-5-3-2-4-6-9)13-14-11-10(12)15-17-16-11/h2-6H,7H2,1H3,(H2,12,15)(H,14,16)/b13-8+.
What are the key properties of 3-N-[(E)-1-phenylpropan-2-ylideneamino]-1,2,5-oxadiazole-3,4-diamine?
3-N-[(E)-1-phenylpropan-2-ylideneamino]-1,2,5-oxadiazole-3,4-diamine has a molecular weight of 231.26 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(E)-1-phenylpropan-2-ylideneamino]-1,2,5-oxadiazole-3,4-diamine is sourced from PubChem (CID 21230448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).