7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one;hydrochloride

C12H16ClN3O2 — CID 6918524

IUPAC7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one;hydrochloride
SMILESCN1CCN(c2cccc3[nH]c(=O)oc23)CC1.Cl
InChIInChI=1S/C12H15N3O2.ClH/c1-14-5-7-15(8-6-14)10-4-2-3-9-11(10)17-12(16)13-9;/h2-4H,5-8H2,1H3,(H,13,16);1H
InChIKeyNQRIKTDKFHAOKC-UHFFFAOYSA-N
MW269.73 g/mol
LogP1.29
Rot. Bonds1

About 7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one;hydrochloride

7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one;hydrochloride (PubChem CID 6918524) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is 7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one;hydrochloride.

Molecular Properties

Compound Name7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one;hydrochloride
PubChem CID6918524
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Name7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one;hydrochloride
SMILESCN1CCN(c2cccc3[nH]c(=O)oc23)CC1.Cl
InChIInChI=1S/C12H15N3O2.ClH/c1-14-5-7-15(8-6-14)10-4-2-3-9-11(10)17-12(16)13-9;/h2-4H,5-8H2,1H3,(H,13,16);1H
InChIKeyNQRIKTDKFHAOKC-UHFFFAOYSA-N
XLogP1.29
TPSA52.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2(3H)-Benzoxazolone
CID 6043
Bifeprunox
CID 208951
Pardoprunox
CID 6918525
5-Amino-2,3-dihydro-1,3-benzoxazol-2-one
CID 26856
3-(2-oxo-1,3-benzoxazol-3(2H)-yl)propanamide
CID 825415
tert-butyl N-{3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl}carbamate
CID 57420188
tert-butyl N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate
CID 58765508
2-Benzoxazolinone, 3-allyl-
CID 25999
2(3H)-Benzoxazolone, 3-ethyl-
CID 35453
3-[7-[4-(2-Methoxyphenyl)piperazin-1-yl]heptyl]-1,3-benzoxazol-2-one
CID 118713687
N-(2-methoxyphenyl)-3-(4-methylpiperazinyl)propanamide
CID 847303
N-(2-ethoxyphenyl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 893575

Frequently Asked Questions

What is the IUPAC name of 7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one;hydrochloride?
The IUPAC name of 7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one;hydrochloride (CID 6918524) is 7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one;hydrochloride.
What is the SMILES notation for 7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one;hydrochloride?
The canonical SMILES for 7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one;hydrochloride is CN1CCN(c2cccc3[nH]c(=O)oc23)CC1.Cl.
What is the InChIKey of 7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one;hydrochloride?
The InChIKey is NQRIKTDKFHAOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2.ClH/c1-14-5-7-15(8-6-14)10-4-2-3-9-11(10)17-12(16)13-9;/h2-4H,5-8H2,1H3,(H,13,16);1H.
What are the key properties of 7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one;hydrochloride?
7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one;hydrochloride has a molecular weight of 269.73 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one;hydrochloride is sourced from PubChem (CID 6918524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).