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

C52H68N12O8 — CID 161164098

IUPAC7-(4-ethylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one;7-(4-ethylpiperazin-1-yl)-3-methyl-1,3-benzoxazol-2-one;3-methyl-7-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-one;7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one
SMILESCCN1CCN(c2cccc3[nH]c(=O)oc23)CC1.CCN1CCN(c2cccc3c2oc(=O)n3C)CC1.CN1CCN(c2cccc3[nH]c(=O)oc23)CC1.CN1CCN(c2cccc3c2oc(=O)n3C)CC1
InChIInChI=1S/C14H19N3O2.2C13H17N3O2.C12H15N3O2/c1-3-16-7-9-17(10-8-16)12-6-4-5-11-13(12)19-14(18)15(11)2;1-14-6-8-16(9-7-14)11-5-3-4-10-12(11)18-13(17)15(10)2;1-2-15-6-8-16(9-7-15)11-5-3-4-10-12(11)18-13(17)14-10;1-14-5-7-15(8-6-14)10-4-2-3-9-11(10)17-12(16)13-9/h4-6H,3,7-10H2,1-2H3;3-5H,6-9H2,1-2H3;3-5H,2,6-9H2,1H3,(H,14,17);2-4H,5-8H2,1H3,(H,13,16)
InChIKeyUQHKKJFLIPDCMI-UHFFFAOYSA-N
MW989.19 g/mol
LogP4.29
Rot. Bonds6

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

7-(4-ethylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one;7-(4-ethylpiperazin-1-yl)-3-methyl-1,3-benzoxazol-2-one;3-methyl-7-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-one;7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one (PubChem CID 161164098) has the molecular formula C52H68N12O8 and a molecular weight of 989.19 g/mol. Its IUPAC name is 7-(4-ethylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one;7-(4-ethylpiperazin-1-yl)-3-methyl-1,3-benzoxazol-2-one;3-methyl-7-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-one;7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name7-(4-ethylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one;7-(4-ethylpiperazin-1-yl)-3-methyl-1,3-benzoxazol-2-one;3-methyl-7-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-one;7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one
PubChem CID161164098
Molecular FormulaC52H68N12O8
Molecular Weight989.19 g/mol
Exact Mass988.53
IUPAC Name7-(4-ethylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one;7-(4-ethylpiperazin-1-yl)-3-methyl-1,3-benzoxazol-2-one;3-methyl-7-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-one;7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one
SMILESCCN1CCN(c2cccc3[nH]c(=O)oc23)CC1.CCN1CCN(c2cccc3c2oc(=O)n3C)CC1.CN1CCN(c2cccc3[nH]c(=O)oc23)CC1.CN1CCN(c2cccc3c2oc(=O)n3C)CC1
InChIInChI=1S/C14H19N3O2.2C13H17N3O2.C12H15N3O2/c1-3-16-7-9-17(10-8-16)12-6-4-5-11-13(12)19-14(18)15(11)2;1-14-6-8-16(9-7-14)11-5-3-4-10-12(11)18-13(17)15(10)2;1-2-15-6-8-16(9-7-15)11-5-3-4-10-12(11)18-13(17)14-10;1-14-5-7-15(8-6-14)10-4-2-3-9-11(10)17-12(16)13-9/h4-6H,3,7-10H2,1-2H3;3-5H,6-9H2,1-2H3;3-5H,2,6-9H2,1H3,(H,14,17);2-4H,5-8H2,1H3,(H,13,16)
InChIKeyUQHKKJFLIPDCMI-UHFFFAOYSA-N
XLogP4.29
TPSA188.20 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.19
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze 7-(4-ethylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one;7-(4-ethylpiperazin-1-yl)-3-methyl-1,3-benzoxazol-2-one;3-methyl-7-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-one;7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one with MolForge

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Launch Full Analysis

Related Compounds

[2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate;[2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (5Z,8Z,11Z,14Z,17Z)-henicosa-5,8,11,14,17-pentaenoate;[2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl 2-methylpropanoate;[2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 157268121
7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one
CID 157722891
7-(4-benzylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one;7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one;7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 157823858
7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one
CID 157959882
7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one;7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one
CID 158108245
7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-piperazin-1-yl-3H-1,3-benzoxazole-2-thione
CID 158376374
7-(4-benzyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one;7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one;7-[4-oxido-4-[(3-phenylphenyl)methyl]piperazin-4-ium-1-yl]-3H-1,3-benzoxazol-2-one
CID 158469963
5-chloro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-piperazin-1-yl-3H-1,3-benzoxazole-2-thione
CID 158496361
5-chloro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;3-ethyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one
CID 158551329
5-chloro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;5-chloro-7-piperazin-1-yl-3H-1,3-benzoxazol-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one;5-fluoro-7-piperazin-1-yl-3H-1,3-benzoxazol-2-one;3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-piperazin-1-yl-3H-1,3-benzoxazol-2-one
CID 159240504
5-chloro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one
CID 159291661
3-methyl-7-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-one;3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one;7-piperazin-1-yl-3H-1,3-benzoxazol-2-one;vanadium;iodide;hydrochloride
CID 159556844

Frequently Asked Questions

What is the IUPAC name of 7-(4-ethylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one;7-(4-ethylpiperazin-1-yl)-3-methyl-1,3-benzoxazol-2-one;3-methyl-7-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-one;7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 7-(4-ethylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one;7-(4-ethylpiperazin-1-yl)-3-methyl-1,3-benzoxazol-2-one;3-methyl-7-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-one;7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one (CID 161164098) is 7-(4-ethylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one;7-(4-ethylpiperazin-1-yl)-3-methyl-1,3-benzoxazol-2-one;3-methyl-7-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-one;7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 7-(4-ethylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one;7-(4-ethylpiperazin-1-yl)-3-methyl-1,3-benzoxazol-2-one;3-methyl-7-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-one;7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 7-(4-ethylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one;7-(4-ethylpiperazin-1-yl)-3-methyl-1,3-benzoxazol-2-one;3-methyl-7-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-one;7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one is CCN1CCN(c2cccc3[nH]c(=O)oc23)CC1.CCN1CCN(c2cccc3c2oc(=O)n3C)CC1.CN1CCN(c2cccc3[nH]c(=O)oc23)CC1.CN1CCN(c2cccc3c2oc(=O)n3C)CC1.
What is the InChIKey of 7-(4-ethylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one;7-(4-ethylpiperazin-1-yl)-3-methyl-1,3-benzoxazol-2-one;3-methyl-7-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-one;7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one?
The InChIKey is UQHKKJFLIPDCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2.2C13H17N3O2.C12H15N3O2/c1-3-16-7-9-17(10-8-16)12-6-4-5-11-13(12)19-14(18)15(11)2;1-14-6-8-16(9-7-14)11-5-3-4-10-12(11)18-13(17)15(10)2;1-2-15-6-8-16(9-7-15)11-5-3-4-10-12(11)18-13(17)14-10;1-14-5-7-15(8-6-14)10-4-2-3-9-11(10)17-12(16)13-9/h4-6H,3,7-10H2,1-2H3;3-5H,6-9H2,1-2H3;3-5H,2,6-9H2,1H3,(H,14,17);2-4H,5-8H2,1H3,(H,13,16).
What are the key properties of 7-(4-ethylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one;7-(4-ethylpiperazin-1-yl)-3-methyl-1,3-benzoxazol-2-one;3-methyl-7-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-one;7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one?
7-(4-ethylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one;7-(4-ethylpiperazin-1-yl)-3-methyl-1,3-benzoxazol-2-one;3-methyl-7-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-one;7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one has a molecular weight of 989.19 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-ethylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one;7-(4-ethylpiperazin-1-yl)-3-methyl-1,3-benzoxazol-2-one;3-methyl-7-(4-methylpiperazin-1-yl)-1,3-benzoxazol-2-one;7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 161164098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).