N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine;dihydrochloride

C12H24Cl2N4O — CID 86775673

IUPACN-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine;dihydrochloride
SMILESCCN(Cc1noc(C)n1)C1CCCNCC1.Cl.Cl
InChIInChI=1S/C12H22N4O.2ClH/c1-3-16(9-12-14-10(2)17-15-12)11-5-4-7-13-8-6-11;;/h11,13H,3-9H2,1-2H3;2*1H
InChIKeyPJAJIOBJDUAVOO-UHFFFAOYSA-N
MW311.26 g/mol
LogP2.19
Rot. Bonds4

About N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine;dihydrochloride

N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine;dihydrochloride (PubChem CID 86775673) has the molecular formula C12H24Cl2N4O and a molecular weight of 311.26 g/mol. Its IUPAC name is N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine;dihydrochloride.

Molecular Properties

Compound NameN-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine;dihydrochloride
PubChem CID86775673
Molecular FormulaC12H24Cl2N4O
Molecular Weight311.26 g/mol
Exact Mass310.13
IUPAC NameN-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine;dihydrochloride
SMILESCCN(Cc1noc(C)n1)C1CCCNCC1.Cl.Cl
InChIInChI=1S/C12H22N4O.2ClH/c1-3-16(9-12-14-10(2)17-15-12)11-5-4-7-13-8-6-11;;/h11,13H,3-9H2,1-2H3;2*1H
InChIKeyPJAJIOBJDUAVOO-UHFFFAOYSA-N
XLogP2.19
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine;dihydrochloride?
The IUPAC name of N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine;dihydrochloride (CID 86775673) is N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine;dihydrochloride.
What is the SMILES notation for N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine;dihydrochloride?
The canonical SMILES for N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine;dihydrochloride is CCN(Cc1noc(C)n1)C1CCCNCC1.Cl.Cl.
What is the InChIKey of N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine;dihydrochloride?
The InChIKey is PJAJIOBJDUAVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O.2ClH/c1-3-16(9-12-14-10(2)17-15-12)11-5-4-7-13-8-6-11;;/h11,13H,3-9H2,1-2H3;2*1H.
What are the key properties of N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine;dihydrochloride?
N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine;dihydrochloride has a molecular weight of 311.26 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine;dihydrochloride is sourced from PubChem (CID 86775673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).