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

C13H17N3O — CID 65449608

IUPAC2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzoxazole
SMILESCC1CN(Cc2nc3ccccc3o2)CCN1
InChIInChI=1S/C13H17N3O/c1-10-8-16(7-6-14-10)9-13-15-11-4-2-3-5-12(11)17-13/h2-5,10,14H,6-9H2,1H3
InChIKeyMEQUEJQDAJCOIO-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.62
Rot. Bonds2

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

2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzoxazole (PubChem CID 65449608) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzoxazole
PubChem CID65449608
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzoxazole
SMILESCC1CN(Cc2nc3ccccc3o2)CCN1
InChIInChI=1S/C13H17N3O/c1-10-8-16(7-6-14-10)9-13-15-11-4-2-3-5-12(11)17-13/h2-5,10,14H,6-9H2,1H3
InChIKeyMEQUEJQDAJCOIO-UHFFFAOYSA-N
XLogP1.62
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,5-dimethylpiperazin-1-yl)methyl]-1,3-benzoxazole
CID 63873491
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1,3-benzoxazole
CID 60917403
2-[[(3R)-3-methylpiperazin-1-yl]methyl]quinoline
CID 113345872
4-(1,3-benzoxazol-2-ylmethyl)piperazin-2-one
CID 9348529
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)-1,3-benzoxazole
CID 102682244
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-[[(2S)-2,4-dimethylpiperazin-1-yl]methyl]-1,3-benzoxazole
CID 67987635
2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzothiazole
CID 65449041
2-[[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-1,3-benzoxazole
CID 71926991
1-[1-(1,3-benzoxazol-2-ylmethyl)piperidin-4-yl]imidazolidin-2-one
CID 56815353
2-ethyl-5-[(3-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 65449208

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzoxazole?
The IUPAC name of 2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzoxazole (CID 65449608) is 2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzoxazole?
The canonical SMILES for 2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzoxazole is CC1CN(Cc2nc3ccccc3o2)CCN1.
What is the InChIKey of 2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzoxazole?
The InChIKey is MEQUEJQDAJCOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-10-8-16(7-6-14-10)9-13-15-11-4-2-3-5-12(11)17-13/h2-5,10,14H,6-9H2,1H3.
What are the key properties of 2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzoxazole?
2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzoxazole has a molecular weight of 231.30 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzoxazole is sourced from PubChem (CID 65449608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).