3-[2-(3-methylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one

C14H19N3O2 — CID 65448101

IUPAC3-[2-(3-methylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one
SMILESCC1CN(CCn2c(=O)oc3ccccc32)CCN1
InChIInChI=1S/C14H19N3O2/c1-11-10-16(7-6-15-11)8-9-17-12-4-2-3-5-13(12)19-14(17)18/h2-5,11,15H,6-10H2,1H3
InChIKeyAEJKSQCEYNQHRD-UHFFFAOYSA-N
MW261.32 g/mol
LogP0.89
Rot. Bonds3

About 3-[2-(3-methylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one

3-[2-(3-methylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one (PubChem CID 65448101) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-[2-(3-methylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-(3-methylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one
PubChem CID65448101
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name3-[2-(3-methylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one
SMILESCC1CN(CCn2c(=O)oc3ccccc32)CCN1
InChIInChI=1S/C14H19N3O2/c1-11-10-16(7-6-15-11)8-9-17-12-4-2-3-5-13(12)19-14(17)18/h2-5,11,15H,6-10H2,1H3
InChIKeyAEJKSQCEYNQHRD-UHFFFAOYSA-N
XLogP0.89
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(3-oxopiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one
CID 34182716
3-[2-[3-(1-aminoethyl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 115969276
3-[2-[2-(1-aminoethyl)morpholin-4-yl]ethyl]-1,3-benzoxazol-2-one
CID 81497395
3-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-1,3-benzoxazol-2-one
CID 102682271
3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one
CID 58511876
3-[2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1,3-benzoxazol-2-one
CID 77091507
3-[2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethyl]-1,3-benzoxazol-2-one
CID 135117660
3-[2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 56705602
3-[2-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 94032087
3-[2-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 95205926
3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-benzoxazol-2-one
CID 25377942
(4aS,8aS)-1-methyl-7-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 134706915

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-(3-methylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one (CID 65448101) is 3-[2-(3-methylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-(3-methylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-(3-methylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one is CC1CN(CCn2c(=O)oc3ccccc32)CCN1.
What is the InChIKey of 3-[2-(3-methylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one?
The InChIKey is AEJKSQCEYNQHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-11-10-16(7-6-15-11)8-9-17-12-4-2-3-5-13(12)19-14(17)18/h2-5,11,15H,6-10H2,1H3.
What are the key properties of 3-[2-(3-methylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one?
3-[2-(3-methylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one has a molecular weight of 261.32 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 65448101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).