3-(4-acetylpiperazin-1-yl)-4-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione

C18H24N4O4 — CID 98210424

IUPAC3-(4-acetylpiperazin-1-yl)-4-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione
SMILESCC(=O)N1CCN(c2c(NC[C@H](c3ccco3)N(C)C)c(=O)c2=O)CC1
InChIInChI=1S/C18H24N4O4/c1-12(23)21-6-8-22(9-7-21)16-15(17(24)18(16)25)19-11-13(20(2)3)14-5-4-10-26-14/h4-5,10,13,19H,6-9,11H2,1-3H3/t13-/m1/s1
InChIKeyQQNVNMKITURKAM-CYBMUJFWSA-N
MW360.41 g/mol
LogP0.26
Rot. Bonds6

About 3-(4-acetylpiperazin-1-yl)-4-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione

3-(4-acetylpiperazin-1-yl)-4-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 98210424) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is 3-(4-acetylpiperazin-1-yl)-4-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(4-acetylpiperazin-1-yl)-4-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID98210424
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name3-(4-acetylpiperazin-1-yl)-4-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione
SMILESCC(=O)N1CCN(c2c(NC[C@H](c3ccco3)N(C)C)c(=O)c2=O)CC1
InChIInChI=1S/C18H24N4O4/c1-12(23)21-6-8-22(9-7-21)16-15(17(24)18(16)25)19-11-13(20(2)3)14-5-4-10-26-14/h4-5,10,13,19H,6-9,11H2,1-3H3/t13-/m1/s1
InChIKeyQQNVNMKITURKAM-CYBMUJFWSA-N
XLogP0.26
TPSA86.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylpiperazin-1-yl)-4-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(4-acetylpiperazin-1-yl)-4-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione (CID 98210424) is 3-(4-acetylpiperazin-1-yl)-4-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(4-acetylpiperazin-1-yl)-4-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(4-acetylpiperazin-1-yl)-4-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione is CC(=O)N1CCN(c2c(NC[C@H](c3ccco3)N(C)C)c(=O)c2=O)CC1.
What is the InChIKey of 3-(4-acetylpiperazin-1-yl)-4-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is QQNVNMKITURKAM-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-12(23)21-6-8-22(9-7-21)16-15(17(24)18(16)25)19-11-13(20(2)3)14-5-4-10-26-14/h4-5,10,13,19H,6-9,11H2,1-3H3/t13-/m1/s1.
What are the key properties of 3-(4-acetylpiperazin-1-yl)-4-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione?
3-(4-acetylpiperazin-1-yl)-4-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 360.41 g/mol, XLogP of 0.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylpiperazin-1-yl)-4-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 98210424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).