3-[4-ethyl-5-[[methyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine

C20H26N6O — CID 91797860

IUPAC3-[4-ethyl-5-[[methyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESCCn1c(CN(C)Cc2cc(-c3ccccc3)on2)nnc1C1CC(N)C1
InChIInChI=1S/C20H26N6O/c1-3-26-19(22-23-20(26)15-9-16(21)10-15)13-25(2)12-17-11-18(27-24-17)14-7-5-4-6-8-14/h4-8,11,15-16H,3,9-10,12-13,21H2,1-2H3
InChIKeyJKHIDMUGITVCJT-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.79
Rot. Bonds7

About 3-[4-ethyl-5-[[methyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine

3-[4-ethyl-5-[[methyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine (PubChem CID 91797860) has the molecular formula C20H26N6O and a molecular weight of 366.47 g/mol. Its IUPAC name is 3-[4-ethyl-5-[[methyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-[4-ethyl-5-[[methyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
PubChem CID91797860
Molecular FormulaC20H26N6O
Molecular Weight366.47 g/mol
Exact Mass366.22
IUPAC Name3-[4-ethyl-5-[[methyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESCCn1c(CN(C)Cc2cc(-c3ccccc3)on2)nnc1C1CC(N)C1
InChIInChI=1S/C20H26N6O/c1-3-26-19(22-23-20(26)15-9-16(21)10-15)13-25(2)12-17-11-18(27-24-17)14-7-5-4-6-8-14/h4-8,11,15-16H,3,9-10,12-13,21H2,1-2H3
InChIKeyJKHIDMUGITVCJT-UHFFFAOYSA-N
XLogP2.79
TPSA86.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-ethyl-5-[[methyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The IUPAC name of 3-[4-ethyl-5-[[methyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine (CID 91797860) is 3-[4-ethyl-5-[[methyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine.
What is the SMILES notation for 3-[4-ethyl-5-[[methyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The canonical SMILES for 3-[4-ethyl-5-[[methyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine is CCn1c(CN(C)Cc2cc(-c3ccccc3)on2)nnc1C1CC(N)C1.
What is the InChIKey of 3-[4-ethyl-5-[[methyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The InChIKey is JKHIDMUGITVCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O/c1-3-26-19(22-23-20(26)15-9-16(21)10-15)13-25(2)12-17-11-18(27-24-17)14-7-5-4-6-8-14/h4-8,11,15-16H,3,9-10,12-13,21H2,1-2H3.
What are the key properties of 3-[4-ethyl-5-[[methyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
3-[4-ethyl-5-[[methyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine has a molecular weight of 366.47 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethyl-5-[[methyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine is sourced from PubChem (CID 91797860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).