3-[4-methyl-5-[[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine

C17H26N6O — CID 91781897

IUPAC3-[4-methyl-5-[[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESCN(Cc1noc2c1CCCC2)Cc1nnc(C2CC(N)C2)n1C
InChIInChI=1S/C17H26N6O/c1-22(9-14-13-5-3-4-6-15(13)24-21-14)10-16-19-20-17(23(16)2)11-7-12(18)8-11/h11-12H,3-10,18H2,1-2H3
InChIKeySOUDGGPLNCRPNH-UHFFFAOYSA-N
MW330.44 g/mol
LogP1.52
Rot. Bonds5

About 3-[4-methyl-5-[[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine

3-[4-methyl-5-[[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine (PubChem CID 91781897) has the molecular formula C17H26N6O and a molecular weight of 330.44 g/mol. Its IUPAC name is 3-[4-methyl-5-[[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-[4-methyl-5-[[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
PubChem CID91781897
Molecular FormulaC17H26N6O
Molecular Weight330.44 g/mol
Exact Mass330.22
IUPAC Name3-[4-methyl-5-[[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESCN(Cc1noc2c1CCCC2)Cc1nnc(C2CC(N)C2)n1C
InChIInChI=1S/C17H26N6O/c1-22(9-14-13-5-3-4-6-15(13)24-21-14)10-16-19-20-17(23(16)2)11-7-12(18)8-11/h11-12H,3-10,18H2,1-2H3
InChIKeySOUDGGPLNCRPNH-UHFFFAOYSA-N
XLogP1.52
TPSA86.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-5-[[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The IUPAC name of 3-[4-methyl-5-[[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine (CID 91781897) is 3-[4-methyl-5-[[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine.
What is the SMILES notation for 3-[4-methyl-5-[[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The canonical SMILES for 3-[4-methyl-5-[[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine is CN(Cc1noc2c1CCCC2)Cc1nnc(C2CC(N)C2)n1C.
What is the InChIKey of 3-[4-methyl-5-[[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The InChIKey is SOUDGGPLNCRPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O/c1-22(9-14-13-5-3-4-6-15(13)24-21-14)10-16-19-20-17(23(16)2)11-7-12(18)8-11/h11-12H,3-10,18H2,1-2H3.
What are the key properties of 3-[4-methyl-5-[[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
3-[4-methyl-5-[[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine has a molecular weight of 330.44 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-5-[[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine is sourced from PubChem (CID 91781897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).