N-ethyl-N-methyl-5-[(prop-2-enylamino)methyl]-1,2,4-oxadiazol-3-amine

C9H16N4O — CID 116808396

IUPACN-ethyl-N-methyl-5-[(prop-2-enylamino)methyl]-1,2,4-oxadiazol-3-amine
SMILESC=CCNCc1nc(N(C)CC)no1
InChIInChI=1S/C9H16N4O/c1-4-6-10-7-8-11-9(12-14-8)13(3)5-2/h4,10H,1,5-7H2,2-3H3
InChIKeyMKXOYFKGEZCFIO-UHFFFAOYSA-N
MW196.25 g/mol
LogP0.80
Rot. Bonds6

About N-ethyl-N-methyl-5-[(prop-2-enylamino)methyl]-1,2,4-oxadiazol-3-amine

N-ethyl-N-methyl-5-[(prop-2-enylamino)methyl]-1,2,4-oxadiazol-3-amine (PubChem CID 116808396) has the molecular formula C9H16N4O and a molecular weight of 196.25 g/mol. Its IUPAC name is N-ethyl-N-methyl-5-[(prop-2-enylamino)methyl]-1,2,4-oxadiazol-3-amine.

Molecular Properties

Compound NameN-ethyl-N-methyl-5-[(prop-2-enylamino)methyl]-1,2,4-oxadiazol-3-amine
PubChem CID116808396
Molecular FormulaC9H16N4O
Molecular Weight196.25 g/mol
Exact Mass196.13
IUPAC NameN-ethyl-N-methyl-5-[(prop-2-enylamino)methyl]-1,2,4-oxadiazol-3-amine
SMILESC=CCNCc1nc(N(C)CC)no1
InChIInChI=1S/C9H16N4O/c1-4-6-10-7-8-11-9(12-14-8)13(3)5-2/h4,10H,1,5-7H2,2-3H3
InChIKeyMKXOYFKGEZCFIO-UHFFFAOYSA-N
XLogP0.80
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
CID 79276679
N-[(3-butan-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-en-1-amine
CID 79277376
N-ethyl-5-[2-(ethylamino)propyl]-N-methyl-1,2,4-oxadiazol-3-amine
CID 116808213
N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
CID 115279656
N-[[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
CID 79720127
N-[[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
CID 79275524
O-[[3-[ethyl(methyl)amino]-1,2,4-oxadiazol-5-yl]methyl]hydroxylamine
CID 116808238
N-[[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
CID 107925220
N-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
CID 79276390
1-[3-[ethyl(methyl)amino]-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 116809019
N,N-diethyl-5-(propylaminomethyl)-1,2,4-oxadiazol-3-amine
CID 116806185
N-[[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
CID 113398106

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-methyl-5-[(prop-2-enylamino)methyl]-1,2,4-oxadiazol-3-amine?
The IUPAC name of N-ethyl-N-methyl-5-[(prop-2-enylamino)methyl]-1,2,4-oxadiazol-3-amine (CID 116808396) is N-ethyl-N-methyl-5-[(prop-2-enylamino)methyl]-1,2,4-oxadiazol-3-amine.
What is the SMILES notation for N-ethyl-N-methyl-5-[(prop-2-enylamino)methyl]-1,2,4-oxadiazol-3-amine?
The canonical SMILES for N-ethyl-N-methyl-5-[(prop-2-enylamino)methyl]-1,2,4-oxadiazol-3-amine is C=CCNCc1nc(N(C)CC)no1.
What is the InChIKey of N-ethyl-N-methyl-5-[(prop-2-enylamino)methyl]-1,2,4-oxadiazol-3-amine?
The InChIKey is MKXOYFKGEZCFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O/c1-4-6-10-7-8-11-9(12-14-8)13(3)5-2/h4,10H,1,5-7H2,2-3H3.
What are the key properties of N-ethyl-N-methyl-5-[(prop-2-enylamino)methyl]-1,2,4-oxadiazol-3-amine?
N-ethyl-N-methyl-5-[(prop-2-enylamino)methyl]-1,2,4-oxadiazol-3-amine has a molecular weight of 196.25 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-methyl-5-[(prop-2-enylamino)methyl]-1,2,4-oxadiazol-3-amine is sourced from PubChem (CID 116808396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).