3-(4-acetylpiperazin-1-yl)-4-[(2-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione

C18H21N3O4 — CID 53367736

IUPAC3-(4-acetylpiperazin-1-yl)-4-[(2-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione
SMILESCOc1ccccc1CNc1c(N2CCN(C(C)=O)CC2)c(=O)c1=O
InChIInChI=1S/C18H21N3O4/c1-12(22)20-7-9-21(10-8-20)16-15(17(23)18(16)24)19-11-13-5-3-4-6-14(13)25-2/h3-6,19H,7-11H2,1-2H3
InChIKeyILZZSRAWIKGRJM-UHFFFAOYSA-N
MW343.38 g/mol
LogP0.57
Rot. Bonds5

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

3-(4-acetylpiperazin-1-yl)-4-[(2-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione (PubChem CID 53367736) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 3-(4-acetylpiperazin-1-yl)-4-[(2-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(4-acetylpiperazin-1-yl)-4-[(2-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione
PubChem CID53367736
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name3-(4-acetylpiperazin-1-yl)-4-[(2-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione
SMILESCOc1ccccc1CNc1c(N2CCN(C(C)=O)CC2)c(=O)c1=O
InChIInChI=1S/C18H21N3O4/c1-12(22)20-7-9-21(10-8-20)16-15(17(23)18(16)24)19-11-13-5-3-4-6-14(13)25-2/h3-6,19H,7-11H2,1-2H3
InChIKeyILZZSRAWIKGRJM-UHFFFAOYSA-N
XLogP0.57
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 50.57
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

2(1H)-Pyridinone, 5-ethyl-3-(((2-methoxy-4-methylphenyl)methyl)amino)-6-methyl-
CID 454368
2(1H)-Pyridinone, 5-ethyl-3-(((2-methoxy-5-methylphenyl)methyl)amino)-6-methyl-
CID 454369
2(1H)-Pyridinone, 5-ethyl-3-(((5-ethyl-2-methoxyphenyl)methyl)amino)-6-methyl-
CID 454372
Memoquin
CID 9917279
2(1H)-Pyridinone, 5-ethyl-3-(((2-methoxyphenyl)methyl)amino)-6-methyl-
CID 454348
2(1H)-Pyridinone, 3-(((2-ethoxyphenyl)methyl)amino)-5-ethyl-6-methyl-
CID 454350
2(1H)-Pyridinone, 5-ethyl-3-(((4-ethyl-2-methoxyphenyl)methyl)amino)-6-methyl-
CID 454371
Ethyl 4-[2-(benzoylamino)-3-(2-methoxyphenyl)acryloyl]-1-piperazinecarboxylate
CID 5344654
Bmy 25368
CID 135156
5,9-Dihydroxy-7-[(2-methoxyphenyl)methyl]pyrrolo[3,4-g]quinoxaline-6,8-dione
CID 6096804
2,5-Bis-{3-[ethyl-(2-methoxy-benzyl)-amino]-propylamino}-[1,4]benzoquinone
CID 10007683
2,5-Bis[6-[(2-methoxyphenyl)methyl-methylamino]hexylamino]cyclohexa-2,5-diene-1,4-dione
CID 10100190

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylpiperazin-1-yl)-4-[(2-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(4-acetylpiperazin-1-yl)-4-[(2-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione (CID 53367736) is 3-(4-acetylpiperazin-1-yl)-4-[(2-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(4-acetylpiperazin-1-yl)-4-[(2-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(4-acetylpiperazin-1-yl)-4-[(2-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione is COc1ccccc1CNc1c(N2CCN(C(C)=O)CC2)c(=O)c1=O.
What is the InChIKey of 3-(4-acetylpiperazin-1-yl)-4-[(2-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is ILZZSRAWIKGRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-12(22)20-7-9-21(10-8-20)16-15(17(23)18(16)24)19-11-13-5-3-4-6-14(13)25-2/h3-6,19H,7-11H2,1-2H3.
What are the key properties of 3-(4-acetylpiperazin-1-yl)-4-[(2-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione?
3-(4-acetylpiperazin-1-yl)-4-[(2-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 343.38 g/mol, XLogP of 0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylpiperazin-1-yl)-4-[(2-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 53367736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).