3-[2-(2-methoxyphenyl)ethylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione

C18H23N3O3 — CID 51043955

IUPAC3-[2-(2-methoxyphenyl)ethylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
SMILESCOc1ccccc1CCNc1c(N2CCN(C)CC2)c(=O)c1=O
InChIInChI=1S/C18H23N3O3/c1-20-9-11-21(12-10-20)16-15(17(22)18(16)23)19-8-7-13-5-3-4-6-14(13)24-2/h3-6,19H,7-12H2,1-2H3
InChIKeySDZRZHQNBCLIBM-UHFFFAOYSA-N
MW329.40 g/mol
LogP0.70
Rot. Bonds6

About 3-[2-(2-methoxyphenyl)ethylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione

3-[2-(2-methoxyphenyl)ethylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione (PubChem CID 51043955) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-[2-(2-methoxyphenyl)ethylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[2-(2-methoxyphenyl)ethylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
PubChem CID51043955
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name3-[2-(2-methoxyphenyl)ethylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
SMILESCOc1ccccc1CCNc1c(N2CCN(C)CC2)c(=O)c1=O
InChIInChI=1S/C18H23N3O3/c1-20-9-11-21(12-10-20)16-15(17(22)18(16)23)19-8-7-13-5-3-4-6-14(13)24-2/h3-6,19H,7-12H2,1-2H3
InChIKeySDZRZHQNBCLIBM-UHFFFAOYSA-N
XLogP0.70
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-methoxyphenyl)ethyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide
CID 108985391
N-[2-(2-methoxyphenyl)ethyl]-1-methylpiperidin-4-amine
CID 113218952
3-[2-(cyclohexen-1-yl)ethylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
CID 51052598
3-(furan-2-ylmethylamino)-4-[2-(2-methoxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione
CID 53368651
N-[(2-methoxyphenyl)methyl]-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]benzamide
CID 20888659
5-chloro-4-N-[2-(2-methoxyphenyl)ethyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 126565878
N-[2-(2-methoxyphenyl)ethyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 66505284
N'-[(2-methoxyphenyl)methyl]-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]oxamide
CID 16891852
N-[2-(2-methoxyphenyl)ethyl]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propanamide
CID 109025259
N-[(2-methoxyphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide
CID 109022061
3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 42857988
N-[2-(2-methoxyphenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylpropanamide
CID 110343167

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methoxyphenyl)ethylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[2-(2-methoxyphenyl)ethylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione (CID 51043955) is 3-[2-(2-methoxyphenyl)ethylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[2-(2-methoxyphenyl)ethylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[2-(2-methoxyphenyl)ethylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione is COc1ccccc1CCNc1c(N2CCN(C)CC2)c(=O)c1=O.
What is the InChIKey of 3-[2-(2-methoxyphenyl)ethylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione?
The InChIKey is SDZRZHQNBCLIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-20-9-11-21(12-10-20)16-15(17(22)18(16)23)19-8-7-13-5-3-4-6-14(13)24-2/h3-6,19H,7-12H2,1-2H3.
What are the key properties of 3-[2-(2-methoxyphenyl)ethylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione?
3-[2-(2-methoxyphenyl)ethylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione has a molecular weight of 329.40 g/mol, XLogP of 0.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methoxyphenyl)ethylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 51043955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).