1-[4-[5-(4-methylpentyl)-1,2,4-oxadiazol-3-yl]phenyl]-N-(4-phenylbutoxy)ethanamine

C26H35N3O2 — CID 162755662

IUPAC1-[4-[5-(4-methylpentyl)-1,2,4-oxadiazol-3-yl]phenyl]-N-(4-phenylbutoxy)ethanamine
SMILESCC(C)CCCc1nc(-c2ccc(C(C)NOCCCCc3ccccc3)cc2)no1
InChIInChI=1S/C26H35N3O2/c1-20(2)10-9-14-25-27-26(29-31-25)24-17-15-23(16-18-24)21(3)28-30-19-8-7-13-22-11-5-4-6-12-22/h4-6,11-12,15-18,20-21,28H,7-10,13-14,19H2,1-3H3
InChIKeyYBJFNRBOLWFSML-UHFFFAOYSA-N
MW421.59 g/mol
LogP6.32
Rot. Bonds13

About 1-[4-[5-(4-methylpentyl)-1,2,4-oxadiazol-3-yl]phenyl]-N-(4-phenylbutoxy)ethanamine

1-[4-[5-(4-methylpentyl)-1,2,4-oxadiazol-3-yl]phenyl]-N-(4-phenylbutoxy)ethanamine (PubChem CID 162755662) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 1-[4-[5-(4-methylpentyl)-1,2,4-oxadiazol-3-yl]phenyl]-N-(4-phenylbutoxy)ethanamine.

Molecular Properties

Compound Name1-[4-[5-(4-methylpentyl)-1,2,4-oxadiazol-3-yl]phenyl]-N-(4-phenylbutoxy)ethanamine
PubChem CID162755662
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC Name1-[4-[5-(4-methylpentyl)-1,2,4-oxadiazol-3-yl]phenyl]-N-(4-phenylbutoxy)ethanamine
SMILESCC(C)CCCc1nc(-c2ccc(C(C)NOCCCCc3ccccc3)cc2)no1
InChIInChI=1S/C26H35N3O2/c1-20(2)10-9-14-25-27-26(29-31-25)24-17-15-23(16-18-24)21(3)28-30-19-8-7-13-22-11-5-4-6-12-22/h4-6,11-12,15-18,20-21,28H,7-10,13-14,19H2,1-3H3
InChIKeyYBJFNRBOLWFSML-UHFFFAOYSA-N
XLogP6.32
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.59
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(3-phenylpropyl)-1,2,4-oxadiazol-3-yl]aniline
CID 43525067
[4-[5-(5-phenylpentyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol
CID 90091839
4-[5-(5-phenylpentyl)-1,2,4-oxadiazol-3-yl]benzaldehyde
CID 90092140
5-pentyl-3-phenyl-1,2,4-oxadiazole
CID 19658049
oxo-bis[3-[[4-[5-(4-phenylbutyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propoxy]phosphanium
CID 90120408
3-(4-methylphenyl)-5-(3-phenoxypropyl)-1,2,4-oxadiazole
CID 2995458
3-(4-chlorophenyl)-5-(2-phenylethyl)-1,2,4-oxadiazole
CID 874863
N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100760240
N-(3,3-diphenylpropyl)-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 38706011
1-benzyl-3-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-2-methylguanidine
CID 110952976
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-phenylbutan-2-yl)propanamide
CID 133209751
5-benzyl-3-phenyl-1,2,4-oxadiazole
CID 752274

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(4-methylpentyl)-1,2,4-oxadiazol-3-yl]phenyl]-N-(4-phenylbutoxy)ethanamine?
The IUPAC name of 1-[4-[5-(4-methylpentyl)-1,2,4-oxadiazol-3-yl]phenyl]-N-(4-phenylbutoxy)ethanamine (CID 162755662) is 1-[4-[5-(4-methylpentyl)-1,2,4-oxadiazol-3-yl]phenyl]-N-(4-phenylbutoxy)ethanamine.
What is the SMILES notation for 1-[4-[5-(4-methylpentyl)-1,2,4-oxadiazol-3-yl]phenyl]-N-(4-phenylbutoxy)ethanamine?
The canonical SMILES for 1-[4-[5-(4-methylpentyl)-1,2,4-oxadiazol-3-yl]phenyl]-N-(4-phenylbutoxy)ethanamine is CC(C)CCCc1nc(-c2ccc(C(C)NOCCCCc3ccccc3)cc2)no1.
What is the InChIKey of 1-[4-[5-(4-methylpentyl)-1,2,4-oxadiazol-3-yl]phenyl]-N-(4-phenylbutoxy)ethanamine?
The InChIKey is YBJFNRBOLWFSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-20(2)10-9-14-25-27-26(29-31-25)24-17-15-23(16-18-24)21(3)28-30-19-8-7-13-22-11-5-4-6-12-22/h4-6,11-12,15-18,20-21,28H,7-10,13-14,19H2,1-3H3.
What are the key properties of 1-[4-[5-(4-methylpentyl)-1,2,4-oxadiazol-3-yl]phenyl]-N-(4-phenylbutoxy)ethanamine?
1-[4-[5-(4-methylpentyl)-1,2,4-oxadiazol-3-yl]phenyl]-N-(4-phenylbutoxy)ethanamine has a molecular weight of 421.59 g/mol, XLogP of 6.32, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(4-methylpentyl)-1,2,4-oxadiazol-3-yl]phenyl]-N-(4-phenylbutoxy)ethanamine is sourced from PubChem (CID 162755662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).