[4-(1,3-benzoxazol-2-ylmethyl)piperazin-4-ium-1-yl]-phenylmethanone

C19H20N3O2+ — CID 9348366

IUPAC[4-(1,3-benzoxazol-2-ylmethyl)piperazin-4-ium-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CC[NH+](Cc2nc3ccccc3o2)CC1
InChIInChI=1S/C19H19N3O2/c23-19(15-6-2-1-3-7-15)22-12-10-21(11-13-22)14-18-20-16-8-4-5-9-17(16)24-18/h1-9H,10-14H2/p+1
InChIKeyXJUGVWBBUKOHDM-UHFFFAOYSA-O
MW322.39 g/mol
LogP1.37
Rot. Bonds3

About [4-(1,3-benzoxazol-2-ylmethyl)piperazin-4-ium-1-yl]-phenylmethanone

[4-(1,3-benzoxazol-2-ylmethyl)piperazin-4-ium-1-yl]-phenylmethanone (PubChem CID 9348366) has the molecular formula C19H20N3O2+ and a molecular weight of 322.39 g/mol. Its IUPAC name is [4-(1,3-benzoxazol-2-ylmethyl)piperazin-4-ium-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(1,3-benzoxazol-2-ylmethyl)piperazin-4-ium-1-yl]-phenylmethanone
PubChem CID9348366
Molecular FormulaC19H20N3O2+
Molecular Weight322.39 g/mol
Exact Mass322.16
IUPAC Name[4-(1,3-benzoxazol-2-ylmethyl)piperazin-4-ium-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CC[NH+](Cc2nc3ccccc3o2)CC1
InChIInChI=1S/C19H19N3O2/c23-19(15-6-2-1-3-7-15)22-12-10-21(11-13-22)14-18-20-16-8-4-5-9-17(16)24-18/h1-9H,10-14H2/p+1
InChIKeyXJUGVWBBUKOHDM-UHFFFAOYSA-O
XLogP1.37
TPSA50.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride
CID 18530111
2-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzonitrile
CID 9347886
2-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-benzoxazole
CID 8797178
3-(1,3-benzoxazol-2-yl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]propan-1-one
CID 9120126
[4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone
CID 4742864
[4-(1,3-benzoxazol-2-yl)phenyl]-piperidin-1-ylmethanone
CID 50849559
[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-pyrrolidin-1-ylmethanone
CID 32970266
[4-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-1-yl]-phenylmethanone
CID 9348379
3-[(4-benzoylpiperazin-1-ium-1-yl)methyl]benzonitrile
CID 9223407
[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 3685040
[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-phenylphenyl)methanone
CID 4754515
(4-benzylpiperazin-4-ium-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 9041784

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzoxazol-2-ylmethyl)piperazin-4-ium-1-yl]-phenylmethanone?
The IUPAC name of [4-(1,3-benzoxazol-2-ylmethyl)piperazin-4-ium-1-yl]-phenylmethanone (CID 9348366) is [4-(1,3-benzoxazol-2-ylmethyl)piperazin-4-ium-1-yl]-phenylmethanone.
What is the SMILES notation for [4-(1,3-benzoxazol-2-ylmethyl)piperazin-4-ium-1-yl]-phenylmethanone?
The canonical SMILES for [4-(1,3-benzoxazol-2-ylmethyl)piperazin-4-ium-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CC[NH+](Cc2nc3ccccc3o2)CC1.
What is the InChIKey of [4-(1,3-benzoxazol-2-ylmethyl)piperazin-4-ium-1-yl]-phenylmethanone?
The InChIKey is XJUGVWBBUKOHDM-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19N3O2/c23-19(15-6-2-1-3-7-15)22-12-10-21(11-13-22)14-18-20-16-8-4-5-9-17(16)24-18/h1-9H,10-14H2/p+1.
What are the key properties of [4-(1,3-benzoxazol-2-ylmethyl)piperazin-4-ium-1-yl]-phenylmethanone?
[4-(1,3-benzoxazol-2-ylmethyl)piperazin-4-ium-1-yl]-phenylmethanone has a molecular weight of 322.39 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzoxazol-2-ylmethyl)piperazin-4-ium-1-yl]-phenylmethanone is sourced from PubChem (CID 9348366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).