2-[(3,5-dimethylpiperazin-1-yl)methyl]-1,3-benzoxazole

C14H19N3O — CID 63873491

IUPAC2-[(3,5-dimethylpiperazin-1-yl)methyl]-1,3-benzoxazole
SMILESCC1CN(Cc2nc3ccccc3o2)CC(C)N1
InChIInChI=1S/C14H19N3O/c1-10-7-17(8-11(2)15-10)9-14-16-12-5-3-4-6-13(12)18-14/h3-6,10-11,15H,7-9H2,1-2H3
InChIKeyJVVITRJHQQCVRV-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.01
Rot. Bonds2

About 2-[(3,5-dimethylpiperazin-1-yl)methyl]-1,3-benzoxazole

2-[(3,5-dimethylpiperazin-1-yl)methyl]-1,3-benzoxazole (PubChem CID 63873491) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 2-[(3,5-dimethylpiperazin-1-yl)methyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(3,5-dimethylpiperazin-1-yl)methyl]-1,3-benzoxazole
PubChem CID63873491
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name2-[(3,5-dimethylpiperazin-1-yl)methyl]-1,3-benzoxazole
SMILESCC1CN(Cc2nc3ccccc3o2)CC(C)N1
InChIInChI=1S/C14H19N3O/c1-10-7-17(8-11(2)15-10)9-14-16-12-5-3-4-6-13(12)18-14/h3-6,10-11,15H,7-9H2,1-2H3
InChIKeyJVVITRJHQQCVRV-UHFFFAOYSA-N
XLogP2.01
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzoxazole
CID 65449608
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1,3-benzoxazole
CID 60917403
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)-1,3-benzoxazole
CID 102682244
2-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]-1,3-benzoxazole
CID 67987635
2-[[(3S)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]methyl]-1,3-benzoxazole
CID 95351742
[1-(1,3-benzoxazol-2-ylmethyl)piperidin-3-yl]methanol
CID 60670163
2-[[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-1,3-benzoxazole
CID 71926991
[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]-cyclopentylmethanone
CID 36880399
2-[(2,3-dimethyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methyl]-1,3-benzoxazole
CID 86774890
1-(1,3-benzoxazol-2-ylmethyl)piperidine-4-carboxamide
CID 9443132
4-(1,3-benzoxazol-2-ylmethyl)piperazin-2-one
CID 9348529
1-[1-(1,3-benzoxazol-2-ylmethyl)piperidin-4-yl]imidazolidin-2-one
CID 56815353

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylpiperazin-1-yl)methyl]-1,3-benzoxazole?
The IUPAC name of 2-[(3,5-dimethylpiperazin-1-yl)methyl]-1,3-benzoxazole (CID 63873491) is 2-[(3,5-dimethylpiperazin-1-yl)methyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[(3,5-dimethylpiperazin-1-yl)methyl]-1,3-benzoxazole?
The canonical SMILES for 2-[(3,5-dimethylpiperazin-1-yl)methyl]-1,3-benzoxazole is CC1CN(Cc2nc3ccccc3o2)CC(C)N1.
What is the InChIKey of 2-[(3,5-dimethylpiperazin-1-yl)methyl]-1,3-benzoxazole?
The InChIKey is JVVITRJHQQCVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-10-7-17(8-11(2)15-10)9-14-16-12-5-3-4-6-13(12)18-14/h3-6,10-11,15H,7-9H2,1-2H3.
What are the key properties of 2-[(3,5-dimethylpiperazin-1-yl)methyl]-1,3-benzoxazole?
2-[(3,5-dimethylpiperazin-1-yl)methyl]-1,3-benzoxazole has a molecular weight of 245.33 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylpiperazin-1-yl)methyl]-1,3-benzoxazole is sourced from PubChem (CID 63873491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).