3-[[4-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenyl]piperazin-1-yl]methyl]-1H-quinoxalin-2-one

C18H22N6O — CID 70313257

IUPAC3-[[4-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenyl]piperazin-1-yl]methyl]-1H-quinoxalin-2-one
SMILESC=C(N=C/C=C\N)N1CCN(Cc2nc3ccccc3[nH]c2=O)CC1
InChIInChI=1S/C18H22N6O/c1-14(20-8-4-7-19)24-11-9-23(10-12-24)13-17-18(25)22-16-6-3-2-5-15(16)21-17/h2-8H,1,9-13,19H2,(H,22,25)/b7-4-,20-8?
InChIKeyHMXLFGRLIXLJQU-MNVVZJLUSA-N
MW338.41 g/mol
LogP1.06
Rot. Bonds5

About 3-[[4-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenyl]piperazin-1-yl]methyl]-1H-quinoxalin-2-one

3-[[4-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenyl]piperazin-1-yl]methyl]-1H-quinoxalin-2-one (PubChem CID 70313257) has the molecular formula C18H22N6O and a molecular weight of 338.41 g/mol. Its IUPAC name is 3-[[4-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenyl]piperazin-1-yl]methyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[[4-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenyl]piperazin-1-yl]methyl]-1H-quinoxalin-2-one
PubChem CID70313257
Molecular FormulaC18H22N6O
Molecular Weight338.41 g/mol
Exact Mass338.19
IUPAC Name3-[[4-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenyl]piperazin-1-yl]methyl]-1H-quinoxalin-2-one
SMILESC=C(N=C/C=C\N)N1CCN(Cc2nc3ccccc3[nH]c2=O)CC1
InChIInChI=1S/C18H22N6O/c1-14(20-8-4-7-19)24-11-9-23(10-12-24)13-17-18(25)22-16-6-3-2-5-15(16)21-17/h2-8H,1,9-13,19H2,(H,22,25)/b7-4-,20-8?
InChIKeyHMXLFGRLIXLJQU-MNVVZJLUSA-N
XLogP1.06
TPSA90.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenyl]piperazin-1-yl]methyl]-1H-quinoxalin-2-one?
The IUPAC name of 3-[[4-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenyl]piperazin-1-yl]methyl]-1H-quinoxalin-2-one (CID 70313257) is 3-[[4-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenyl]piperazin-1-yl]methyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[[4-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenyl]piperazin-1-yl]methyl]-1H-quinoxalin-2-one?
The canonical SMILES for 3-[[4-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenyl]piperazin-1-yl]methyl]-1H-quinoxalin-2-one is C=C(N=C/C=C\N)N1CCN(Cc2nc3ccccc3[nH]c2=O)CC1.
What is the InChIKey of 3-[[4-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenyl]piperazin-1-yl]methyl]-1H-quinoxalin-2-one?
The InChIKey is HMXLFGRLIXLJQU-MNVVZJLUSA-N. The full InChI is InChI=1S/C18H22N6O/c1-14(20-8-4-7-19)24-11-9-23(10-12-24)13-17-18(25)22-16-6-3-2-5-15(16)21-17/h2-8H,1,9-13,19H2,(H,22,25)/b7-4-,20-8?.
What are the key properties of 3-[[4-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenyl]piperazin-1-yl]methyl]-1H-quinoxalin-2-one?
3-[[4-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenyl]piperazin-1-yl]methyl]-1H-quinoxalin-2-one has a molecular weight of 338.41 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenyl]piperazin-1-yl]methyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 70313257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).