3-(3-methylbutyl)-1-[[(2R)-oxolan-2-yl]methyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole

C19H28N4O — CID 124717215

IUPAC3-(3-methylbutyl)-1-[[(2R)-oxolan-2-yl]methyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole
SMILESCC(C)CCN1CN(C[C@H]2CCCO2)c2nc3ccccc3n2C1
InChIInChI=1S/C19H28N4O/c1-15(2)9-10-21-13-22(12-16-6-5-11-24-16)19-20-17-7-3-4-8-18(17)23(19)14-21/h3-4,7-8,15-16H,5-6,9-14H2,1-2H3/t16-/m1/s1
InChIKeyWETKMYGQQYLXMA-MRXNPFEDSA-N
MW328.46 g/mol
LogP3.30
Rot. Bonds5

About 3-(3-methylbutyl)-1-[[(2R)-oxolan-2-yl]methyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole

3-(3-methylbutyl)-1-[[(2R)-oxolan-2-yl]methyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole (PubChem CID 124717215) has the molecular formula C19H28N4O and a molecular weight of 328.46 g/mol. Its IUPAC name is 3-(3-methylbutyl)-1-[[(2R)-oxolan-2-yl]methyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole.

Molecular Properties

Compound Name3-(3-methylbutyl)-1-[[(2R)-oxolan-2-yl]methyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole
PubChem CID124717215
Molecular FormulaC19H28N4O
Molecular Weight328.46 g/mol
Exact Mass328.23
IUPAC Name3-(3-methylbutyl)-1-[[(2R)-oxolan-2-yl]methyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole
SMILESCC(C)CCN1CN(C[C@H]2CCCO2)c2nc3ccccc3n2C1
InChIInChI=1S/C19H28N4O/c1-15(2)9-10-21-13-22(12-16-6-5-11-24-16)19-20-17-7-3-4-8-18(17)23(19)14-21/h3-4,7-8,15-16H,5-6,9-14H2,1-2H3/t16-/m1/s1
InChIKeyWETKMYGQQYLXMA-MRXNPFEDSA-N
XLogP3.30
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutyl)-1-[[(2R)-oxolan-2-yl]methyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole?
The IUPAC name of 3-(3-methylbutyl)-1-[[(2R)-oxolan-2-yl]methyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole (CID 124717215) is 3-(3-methylbutyl)-1-[[(2R)-oxolan-2-yl]methyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole.
What is the SMILES notation for 3-(3-methylbutyl)-1-[[(2R)-oxolan-2-yl]methyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole?
The canonical SMILES for 3-(3-methylbutyl)-1-[[(2R)-oxolan-2-yl]methyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole is CC(C)CCN1CN(C[C@H]2CCCO2)c2nc3ccccc3n2C1.
What is the InChIKey of 3-(3-methylbutyl)-1-[[(2R)-oxolan-2-yl]methyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole?
The InChIKey is WETKMYGQQYLXMA-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H28N4O/c1-15(2)9-10-21-13-22(12-16-6-5-11-24-16)19-20-17-7-3-4-8-18(17)23(19)14-21/h3-4,7-8,15-16H,5-6,9-14H2,1-2H3/t16-/m1/s1.
What are the key properties of 3-(3-methylbutyl)-1-[[(2R)-oxolan-2-yl]methyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole?
3-(3-methylbutyl)-1-[[(2R)-oxolan-2-yl]methyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole has a molecular weight of 328.46 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutyl)-1-[[(2R)-oxolan-2-yl]methyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole is sourced from PubChem (CID 124717215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).