[3-[[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine

C16H20Cl2N4O2 — CID 120752157

IUPAC[3-[[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
SMILESNCc1nc(CN2CCC(COc3cc(Cl)cc(Cl)c3)CC2)no1
InChIInChI=1S/C16H20Cl2N4O2/c17-12-5-13(18)7-14(6-12)23-10-11-1-3-22(4-2-11)9-15-20-16(8-19)24-21-15/h5-7,11H,1-4,8-10,19H2
InChIKeyHGSZAQVBDAVSPI-UHFFFAOYSA-N
MW371.27 g/mol
LogP3.13
Rot. Bonds6

About [3-[[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine

[3-[[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 120752157) has the molecular formula C16H20Cl2N4O2 and a molecular weight of 371.27 g/mol. Its IUPAC name is [3-[[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-[[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID120752157
Molecular FormulaC16H20Cl2N4O2
Molecular Weight371.27 g/mol
Exact Mass370.10
IUPAC Name[3-[[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
SMILESNCc1nc(CN2CCC(COc3cc(Cl)cc(Cl)c3)CC2)no1
InChIInChI=1S/C16H20Cl2N4O2/c17-12-5-13(18)7-14(6-12)23-10-11-1-3-22(4-2-11)9-15-20-16(8-19)24-21-15/h5-7,11H,1-4,8-10,19H2
InChIKeyHGSZAQVBDAVSPI-UHFFFAOYSA-N
XLogP3.13
TPSA77.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.27
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of [3-[[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine (CID 120752157) is [3-[[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for [3-[[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for [3-[[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine is NCc1nc(CN2CCC(COc3cc(Cl)cc(Cl)c3)CC2)no1.
What is the InChIKey of [3-[[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is HGSZAQVBDAVSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N4O2/c17-12-5-13(18)7-14(6-12)23-10-11-1-3-22(4-2-11)9-15-20-16(8-19)24-21-15/h5-7,11H,1-4,8-10,19H2.
What are the key properties of [3-[[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine?
[3-[[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 371.27 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 120752157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).