3-(4-methylpiperazin-1-yl)-4-(2-phenoxyethylamino)cyclobut-3-ene-1,2-dione

C17H21N3O3 — CID 51044335

IUPAC3-(4-methylpiperazin-1-yl)-4-(2-phenoxyethylamino)cyclobut-3-ene-1,2-dione
SMILESCN1CCN(c2c(NCCOc3ccccc3)c(=O)c2=O)CC1
InChIInChI=1S/C17H21N3O3/c1-19-8-10-20(11-9-19)15-14(16(21)17(15)22)18-7-12-23-13-5-3-2-4-6-13/h2-6,18H,7-12H2,1H3
InChIKeyFATFTBLDQUINOO-UHFFFAOYSA-N
MW315.37 g/mol
LogP0.53
Rot. Bonds6

About 3-(4-methylpiperazin-1-yl)-4-(2-phenoxyethylamino)cyclobut-3-ene-1,2-dione

3-(4-methylpiperazin-1-yl)-4-(2-phenoxyethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 51044335) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-4-(2-phenoxyethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-4-(2-phenoxyethylamino)cyclobut-3-ene-1,2-dione
PubChem CID51044335
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name3-(4-methylpiperazin-1-yl)-4-(2-phenoxyethylamino)cyclobut-3-ene-1,2-dione
SMILESCN1CCN(c2c(NCCOc3ccccc3)c(=O)c2=O)CC1
InChIInChI=1S/C17H21N3O3/c1-19-8-10-20(11-9-19)15-14(16(21)17(15)22)18-7-12-23-13-5-3-2-4-6-13/h2-6,18H,7-12H2,1H3
InChIKeyFATFTBLDQUINOO-UHFFFAOYSA-N
XLogP0.53
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-(5-phenoxypentyl)piperazine
CID 10515643
3-[(1-benzylpiperidin-4-yl)amino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
CID 51052742
3-[2-(cyclohexen-1-yl)ethylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
CID 51052598
3-(4-benzylpiperazin-1-yl)-4-(2-hydroxyethylamino)cyclobut-3-ene-1,2-dione
CID 53371340
3-[[(2S)-2-hydroxypropyl]amino]-4-(4-phenylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
CID 98300515
3-(4-benzylpiperazin-1-yl)-4-[2-(3-methylpyrazol-1-yl)ethylamino]cyclobut-3-ene-1,2-dione
CID 53368927
1-(3-phenoxypropyl)-4-phenylpiperazine;hydrochloride
CID 53329616
2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-phenoxyethyl)-1,3-thiazole-4-carboxamide
CID 117089664
3-(4-phenylpiperazin-1-yl)-4-(pyridin-3-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 53369125
N-methyl-2-[4-(3-phenoxypropyl)piperazin-1-yl]ethanamine
CID 19018032
4-bromo-2,6-dichloro-N-(2-phenoxyethyl)aniline
CID 63487856
N-[2-(4-bromophenoxy)ethyl]-4-methylpiperazin-1-amine
CID 83021906

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-4-(2-phenoxyethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-4-(2-phenoxyethylamino)cyclobut-3-ene-1,2-dione (CID 51044335) is 3-(4-methylpiperazin-1-yl)-4-(2-phenoxyethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-4-(2-phenoxyethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-4-(2-phenoxyethylamino)cyclobut-3-ene-1,2-dione is CN1CCN(c2c(NCCOc3ccccc3)c(=O)c2=O)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-4-(2-phenoxyethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is FATFTBLDQUINOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-19-8-10-20(11-9-19)15-14(16(21)17(15)22)18-7-12-23-13-5-3-2-4-6-13/h2-6,18H,7-12H2,1H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)-4-(2-phenoxyethylamino)cyclobut-3-ene-1,2-dione?
3-(4-methylpiperazin-1-yl)-4-(2-phenoxyethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 315.37 g/mol, XLogP of 0.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-4-(2-phenoxyethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 51044335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).