3-(methylamino)-4-[2-[[5-(piperidin-1-ylmethyl)furan-2-yl]methylamino]ethylamino]cyclobut-3-ene-1,2-dione

C18H26N4O3 — CID 3077650

IUPAC3-(methylamino)-4-[2-[[5-(piperidin-1-ylmethyl)furan-2-yl]methylamino]ethylamino]cyclobut-3-ene-1,2-dione
SMILESCNc1c(NCCNCc2ccc(CN3CCCCC3)o2)c(=O)c1=O
InChIInChI=1S/C18H26N4O3/c1-19-15-16(18(24)17(15)23)21-8-7-20-11-13-5-6-14(25-13)12-22-9-3-2-4-10-22/h5-6,19-21H,2-4,7-12H2,1H3
InChIKeyMHEYYCIJBBHMEF-UHFFFAOYSA-N
MW346.43 g/mol
LogP1.10
Rot. Bonds9

About 3-(methylamino)-4-[2-[[5-(piperidin-1-ylmethyl)furan-2-yl]methylamino]ethylamino]cyclobut-3-ene-1,2-dione

3-(methylamino)-4-[2-[[5-(piperidin-1-ylmethyl)furan-2-yl]methylamino]ethylamino]cyclobut-3-ene-1,2-dione (PubChem CID 3077650) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is 3-(methylamino)-4-[2-[[5-(piperidin-1-ylmethyl)furan-2-yl]methylamino]ethylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(methylamino)-4-[2-[[5-(piperidin-1-ylmethyl)furan-2-yl]methylamino]ethylamino]cyclobut-3-ene-1,2-dione
PubChem CID3077650
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name3-(methylamino)-4-[2-[[5-(piperidin-1-ylmethyl)furan-2-yl]methylamino]ethylamino]cyclobut-3-ene-1,2-dione
SMILESCNc1c(NCCNCc2ccc(CN3CCCCC3)o2)c(=O)c1=O
InChIInChI=1S/C18H26N4O3/c1-19-15-16(18(24)17(15)23)21-8-7-20-11-13-5-6-14(25-13)12-22-9-3-2-4-10-22/h5-6,19-21H,2-4,7-12H2,1H3
InChIKeyMHEYYCIJBBHMEF-UHFFFAOYSA-N
XLogP1.10
TPSA86.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-4-[2-[[5-(piperidin-1-ylmethyl)furan-2-yl]methylamino]ethylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(methylamino)-4-[2-[[5-(piperidin-1-ylmethyl)furan-2-yl]methylamino]ethylamino]cyclobut-3-ene-1,2-dione (CID 3077650) is 3-(methylamino)-4-[2-[[5-(piperidin-1-ylmethyl)furan-2-yl]methylamino]ethylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(methylamino)-4-[2-[[5-(piperidin-1-ylmethyl)furan-2-yl]methylamino]ethylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(methylamino)-4-[2-[[5-(piperidin-1-ylmethyl)furan-2-yl]methylamino]ethylamino]cyclobut-3-ene-1,2-dione is CNc1c(NCCNCc2ccc(CN3CCCCC3)o2)c(=O)c1=O.
What is the InChIKey of 3-(methylamino)-4-[2-[[5-(piperidin-1-ylmethyl)furan-2-yl]methylamino]ethylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is MHEYYCIJBBHMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-19-15-16(18(24)17(15)23)21-8-7-20-11-13-5-6-14(25-13)12-22-9-3-2-4-10-22/h5-6,19-21H,2-4,7-12H2,1H3.
What are the key properties of 3-(methylamino)-4-[2-[[5-(piperidin-1-ylmethyl)furan-2-yl]methylamino]ethylamino]cyclobut-3-ene-1,2-dione?
3-(methylamino)-4-[2-[[5-(piperidin-1-ylmethyl)furan-2-yl]methylamino]ethylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 346.43 g/mol, XLogP of 1.10, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-4-[2-[[5-(piperidin-1-ylmethyl)furan-2-yl]methylamino]ethylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 3077650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).