2-methyl-1-[4-(2-methylpropyl)phenyl]-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]propan-1-amine

C22H28N4O — CID 78836201

IUPAC2-methyl-1-[4-(2-methylpropyl)phenyl]-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]propan-1-amine
SMILESCC(C)Cc1ccc(C(NCc2nc(-c3cccnc3)no2)C(C)C)cc1
InChIInChI=1S/C22H28N4O/c1-15(2)12-17-7-9-18(10-8-17)21(16(3)4)24-14-20-25-22(26-27-20)19-6-5-11-23-13-19/h5-11,13,15-16,21,24H,12,14H2,1-4H3
InChIKeyWPASIUYVOMOGLX-UHFFFAOYSA-N
MW364.49 g/mol
LogP4.82
Rot. Bonds8

About 2-methyl-1-[4-(2-methylpropyl)phenyl]-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]propan-1-amine

2-methyl-1-[4-(2-methylpropyl)phenyl]-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]propan-1-amine (PubChem CID 78836201) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is 2-methyl-1-[4-(2-methylpropyl)phenyl]-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-1-[4-(2-methylpropyl)phenyl]-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]propan-1-amine
PubChem CID78836201
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name2-methyl-1-[4-(2-methylpropyl)phenyl]-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]propan-1-amine
SMILESCC(C)Cc1ccc(C(NCc2nc(-c3cccnc3)no2)C(C)C)cc1
InChIInChI=1S/C22H28N4O/c1-15(2)12-17-7-9-18(10-8-17)21(16(3)4)24-14-20-25-22(26-27-20)19-6-5-11-23-13-19/h5-11,13,15-16,21,24H,12,14H2,1-4H3
InChIKeyWPASIUYVOMOGLX-UHFFFAOYSA-N
XLogP4.82
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]propan-2-amine
CID 60708436
1-(2-chlorophenyl)-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 78836003
N-methyl-1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methanamine;dihydrochloride
CID 54592854
N-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-fluorophenyl)-2-methylpropan-1-amine
CID 16566320
(2R)-1-phenoxy-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]propan-2-amine
CID 95147172
(2S,3R)-3-pyrazol-1-yl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]butan-2-amine
CID 95351937
(2R,3S)-3-pyrazol-1-yl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]butan-2-amine
CID 95351940
1-(4-ethylphenyl)-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 86922268
1-(4-ethylphenyl)-2-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]propan-1-amine
CID 86919174
N-ethyl-1-methoxy-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-2-amine
CID 55202602
2-methyl-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 82688928
methyl 2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)acetate
CID 79474655

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(2-methylpropyl)phenyl]-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]propan-1-amine?
The IUPAC name of 2-methyl-1-[4-(2-methylpropyl)phenyl]-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]propan-1-amine (CID 78836201) is 2-methyl-1-[4-(2-methylpropyl)phenyl]-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]propan-1-amine.
What is the SMILES notation for 2-methyl-1-[4-(2-methylpropyl)phenyl]-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]propan-1-amine?
The canonical SMILES for 2-methyl-1-[4-(2-methylpropyl)phenyl]-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]propan-1-amine is CC(C)Cc1ccc(C(NCc2nc(-c3cccnc3)no2)C(C)C)cc1.
What is the InChIKey of 2-methyl-1-[4-(2-methylpropyl)phenyl]-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]propan-1-amine?
The InChIKey is WPASIUYVOMOGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O/c1-15(2)12-17-7-9-18(10-8-17)21(16(3)4)24-14-20-25-22(26-27-20)19-6-5-11-23-13-19/h5-11,13,15-16,21,24H,12,14H2,1-4H3.
What are the key properties of 2-methyl-1-[4-(2-methylpropyl)phenyl]-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]propan-1-amine?
2-methyl-1-[4-(2-methylpropyl)phenyl]-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]propan-1-amine has a molecular weight of 364.49 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(2-methylpropyl)phenyl]-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]propan-1-amine is sourced from PubChem (CID 78836201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).