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

C17H25N3O2 — CID 51052598

IUPAC3-[2-(cyclohexen-1-yl)ethylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
SMILESCN1CCN(c2c(NCCC3=CCCCC3)c(=O)c2=O)CC1
InChIInChI=1S/C17H25N3O2/c1-19-9-11-20(12-10-19)15-14(16(21)17(15)22)18-8-7-13-5-3-2-4-6-13/h5,18H,2-4,6-12H2,1H3
InChIKeyOSKWKODRSKEDRM-UHFFFAOYSA-N
MW303.41 g/mol
LogP1.34
Rot. Bonds5

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

3-[2-(cyclohexen-1-yl)ethylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione (PubChem CID 51052598) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[2-(cyclohexen-1-yl)ethylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
PubChem CID51052598
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name3-[2-(cyclohexen-1-yl)ethylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
SMILESCN1CCN(c2c(NCCC3=CCCCC3)c(=O)c2=O)CC1
InChIInChI=1S/C17H25N3O2/c1-19-9-11-20(12-10-19)15-14(16(21)17(15)22)18-8-7-13-5-3-2-4-6-13/h5,18H,2-4,6-12H2,1H3
InChIKeyOSKWKODRSKEDRM-UHFFFAOYSA-N
XLogP1.34
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(cyclohexen-1-yl)ethylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione
CID 53370658
ethyl (3R)-1-[2-[2-(cyclohexen-1-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
CID 92667539
N-[2-(cyclohexen-1-yl)ethyl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 3703125
3-[2-(2-methoxyphenyl)ethylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
CID 51043955
3-[3-(dimethylamino)propylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
CID 51048587
2-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112885641
3-(4-methylpiperazin-1-yl)-4-(2-phenoxyethylamino)cyclobut-3-ene-1,2-dione
CID 51044335
6-amino-5-[2-(cyclopenten-1-yl)ethylamino]-1-methylpyrimidine-2,4-dione
CID 103844281
N-[2-(cyclohexen-1-yl)ethyl]-4-(4-piperidin-1-ylphenyl)piperazine-1-carboxamide
CID 113104871
N-[2-(cyclohexen-1-yl)ethyl]-4-(4-ethylpiperazin-1-yl)pyrimidin-2-amine
CID 112885536
N-[2-(cyclohexen-1-yl)ethyl]-N'-[(2R)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30631838
4-N-[2-(cyclohexen-1-yl)ethyl]-6-(4-ethylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 19138370

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexen-1-yl)ethylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[2-(cyclohexen-1-yl)ethylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione (CID 51052598) is 3-[2-(cyclohexen-1-yl)ethylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[2-(cyclohexen-1-yl)ethylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[2-(cyclohexen-1-yl)ethylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione is CN1CCN(c2c(NCCC3=CCCCC3)c(=O)c2=O)CC1.
What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione?
The InChIKey is OSKWKODRSKEDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-19-9-11-20(12-10-19)15-14(16(21)17(15)22)18-8-7-13-5-3-2-4-6-13/h5,18H,2-4,6-12H2,1H3.
What are the key properties of 3-[2-(cyclohexen-1-yl)ethylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione?
3-[2-(cyclohexen-1-yl)ethylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione has a molecular weight of 303.41 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexen-1-yl)ethylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 51052598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).