3-[4-(4-methylpiperazin-4-ium-1-yl)-4-oxobutyl]-1,3-benzoxazol-2-one

C16H22N3O3+ — CID 7964146

IUPAC3-[4-(4-methylpiperazin-4-ium-1-yl)-4-oxobutyl]-1,3-benzoxazol-2-one
SMILESC[NH+]1CCN(C(=O)CCCn2c(=O)oc3ccccc32)CC1
InChIInChI=1S/C16H21N3O3/c1-17-9-11-18(12-10-17)15(20)7-4-8-19-13-5-2-3-6-14(13)22-16(19)21/h2-3,5-6H,4,7-12H2,1H3/p+1
InChIKeyLCMBAYHDMJWXAB-UHFFFAOYSA-O
MW304.37 g/mol
LogP-0.27
Rot. Bonds4

About 3-[4-(4-methylpiperazin-4-ium-1-yl)-4-oxobutyl]-1,3-benzoxazol-2-one

3-[4-(4-methylpiperazin-4-ium-1-yl)-4-oxobutyl]-1,3-benzoxazol-2-one (PubChem CID 7964146) has the molecular formula C16H22N3O3+ and a molecular weight of 304.37 g/mol. Its IUPAC name is 3-[4-(4-methylpiperazin-4-ium-1-yl)-4-oxobutyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[4-(4-methylpiperazin-4-ium-1-yl)-4-oxobutyl]-1,3-benzoxazol-2-one
PubChem CID7964146
Molecular FormulaC16H22N3O3+
Molecular Weight304.37 g/mol
Exact Mass304.17
IUPAC Name3-[4-(4-methylpiperazin-4-ium-1-yl)-4-oxobutyl]-1,3-benzoxazol-2-one
SMILESC[NH+]1CCN(C(=O)CCCn2c(=O)oc3ccccc32)CC1
InChIInChI=1S/C16H21N3O3/c1-17-9-11-18(12-10-17)15(20)7-4-8-19-13-5-2-3-6-14(13)22-16(19)21/h2-3,5-6H,4,7-12H2,1H3/p+1
InChIKeyLCMBAYHDMJWXAB-UHFFFAOYSA-O
XLogP-0.27
TPSA59.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one
CID 95348365
3-[4-[(2S)-2-methylmorpholin-4-yl]-4-oxobutyl]-1,3-benzoxazol-2-one
CID 30035276
3-[4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
CID 9022789
4-(2-oxo-1,3-benzoxazol-3-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 18110295
3-(4-oxohexyl)-1,3-benzoxazol-2-one
CID 106801664
3-[4-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one
CID 25473352
3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-1,3-benzoxazol-2-one
CID 18170258
3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one
CID 2093488
3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one
CID 58511876
3-[3-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 134029220
3-[3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 27757732
N'-methyl-4-(2-oxo-1,3-benzoxazol-3-yl)-N'-phenylbutanehydrazide
CID 18121118

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylpiperazin-4-ium-1-yl)-4-oxobutyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[4-(4-methylpiperazin-4-ium-1-yl)-4-oxobutyl]-1,3-benzoxazol-2-one (CID 7964146) is 3-[4-(4-methylpiperazin-4-ium-1-yl)-4-oxobutyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[4-(4-methylpiperazin-4-ium-1-yl)-4-oxobutyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[4-(4-methylpiperazin-4-ium-1-yl)-4-oxobutyl]-1,3-benzoxazol-2-one is C[NH+]1CCN(C(=O)CCCn2c(=O)oc3ccccc32)CC1.
What is the InChIKey of 3-[4-(4-methylpiperazin-4-ium-1-yl)-4-oxobutyl]-1,3-benzoxazol-2-one?
The InChIKey is LCMBAYHDMJWXAB-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H21N3O3/c1-17-9-11-18(12-10-17)15(20)7-4-8-19-13-5-2-3-6-14(13)22-16(19)21/h2-3,5-6H,4,7-12H2,1H3/p+1.
What are the key properties of 3-[4-(4-methylpiperazin-4-ium-1-yl)-4-oxobutyl]-1,3-benzoxazol-2-one?
3-[4-(4-methylpiperazin-4-ium-1-yl)-4-oxobutyl]-1,3-benzoxazol-2-one has a molecular weight of 304.37 g/mol, XLogP of -0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylpiperazin-4-ium-1-yl)-4-oxobutyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 7964146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).