5-(4-aminobutyl)-N-[2-(3-methoxyphenoxy)ethyl]-N-methyl-1,3,4-oxadiazol-2-amine;hydrochloride

C16H25ClN4O3 — CID 154917980

IUPAC5-(4-aminobutyl)-N-[2-(3-methoxyphenoxy)ethyl]-N-methyl-1,3,4-oxadiazol-2-amine;hydrochloride
SMILESCOc1cccc(OCCN(C)c2nnc(CCCCN)o2)c1.Cl
InChIInChI=1S/C16H24N4O3.ClH/c1-20(16-19-18-15(23-16)8-3-4-9-17)10-11-22-14-7-5-6-13(12-14)21-2;/h5-7,12H,3-4,8-11,17H2,1-2H3;1H
InChIKeyHSSTYYYQCZXRTN-UHFFFAOYSA-N
MW356.85 g/mol
LogP2.30
Rot. Bonds10

About 5-(4-aminobutyl)-N-[2-(3-methoxyphenoxy)ethyl]-N-methyl-1,3,4-oxadiazol-2-amine;hydrochloride

5-(4-aminobutyl)-N-[2-(3-methoxyphenoxy)ethyl]-N-methyl-1,3,4-oxadiazol-2-amine;hydrochloride (PubChem CID 154917980) has the molecular formula C16H25ClN4O3 and a molecular weight of 356.85 g/mol. Its IUPAC name is 5-(4-aminobutyl)-N-[2-(3-methoxyphenoxy)ethyl]-N-methyl-1,3,4-oxadiazol-2-amine;hydrochloride.

Molecular Properties

Compound Name5-(4-aminobutyl)-N-[2-(3-methoxyphenoxy)ethyl]-N-methyl-1,3,4-oxadiazol-2-amine;hydrochloride
PubChem CID154917980
Molecular FormulaC16H25ClN4O3
Molecular Weight356.85 g/mol
Exact Mass356.16
IUPAC Name5-(4-aminobutyl)-N-[2-(3-methoxyphenoxy)ethyl]-N-methyl-1,3,4-oxadiazol-2-amine;hydrochloride
SMILESCOc1cccc(OCCN(C)c2nnc(CCCCN)o2)c1.Cl
InChIInChI=1S/C16H24N4O3.ClH/c1-20(16-19-18-15(23-16)8-3-4-9-17)10-11-22-14-7-5-6-13(12-14)21-2;/h5-7,12H,3-4,8-11,17H2,1-2H3;1H
InChIKeyHSSTYYYQCZXRTN-UHFFFAOYSA-N
XLogP2.30
TPSA86.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-aminobutyl)-N-[2-(3-methoxyphenoxy)ethyl]-N-methyl-1,3,4-oxadiazol-2-amine;hydrochloride?
The IUPAC name of 5-(4-aminobutyl)-N-[2-(3-methoxyphenoxy)ethyl]-N-methyl-1,3,4-oxadiazol-2-amine;hydrochloride (CID 154917980) is 5-(4-aminobutyl)-N-[2-(3-methoxyphenoxy)ethyl]-N-methyl-1,3,4-oxadiazol-2-amine;hydrochloride.
What is the SMILES notation for 5-(4-aminobutyl)-N-[2-(3-methoxyphenoxy)ethyl]-N-methyl-1,3,4-oxadiazol-2-amine;hydrochloride?
The canonical SMILES for 5-(4-aminobutyl)-N-[2-(3-methoxyphenoxy)ethyl]-N-methyl-1,3,4-oxadiazol-2-amine;hydrochloride is COc1cccc(OCCN(C)c2nnc(CCCCN)o2)c1.Cl.
What is the InChIKey of 5-(4-aminobutyl)-N-[2-(3-methoxyphenoxy)ethyl]-N-methyl-1,3,4-oxadiazol-2-amine;hydrochloride?
The InChIKey is HSSTYYYQCZXRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3.ClH/c1-20(16-19-18-15(23-16)8-3-4-9-17)10-11-22-14-7-5-6-13(12-14)21-2;/h5-7,12H,3-4,8-11,17H2,1-2H3;1H.
What are the key properties of 5-(4-aminobutyl)-N-[2-(3-methoxyphenoxy)ethyl]-N-methyl-1,3,4-oxadiazol-2-amine;hydrochloride?
5-(4-aminobutyl)-N-[2-(3-methoxyphenoxy)ethyl]-N-methyl-1,3,4-oxadiazol-2-amine;hydrochloride has a molecular weight of 356.85 g/mol, XLogP of 2.30, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminobutyl)-N-[2-(3-methoxyphenoxy)ethyl]-N-methyl-1,3,4-oxadiazol-2-amine;hydrochloride is sourced from PubChem (CID 154917980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).