3-amino-4-[[(4Z)-5-ethyl-2-methylhepta-2,4,6-trien-3-yl]-propylamino]cyclobut-3-ene-1,2-dione;ethane

C19H30N2O2 — CID 143346182

IUPAC3-amino-4-[[(4Z)-5-ethyl-2-methylhepta-2,4,6-trien-3-yl]-propylamino]cyclobut-3-ene-1,2-dione;ethane
SMILESC=C/C(=C\C(=C(C)C)N(CCC)c1c(N)c(=O)c1=O)CC.CC
InChIInChI=1S/C17H24N2O2.C2H6/c1-6-9-19(15-14(18)16(20)17(15)21)13(11(4)5)10-12(7-2)8-3;1-2/h7,10H,2,6,8-9,18H2,1,3-5H3;1-2H3/b12-10+;
InChIKeyMJFHUBMKRHHQFD-VHPXAQPISA-N
MW318.46 g/mol
LogP3.92
Rot. Bonds7

About 3-amino-4-[[(4Z)-5-ethyl-2-methylhepta-2,4,6-trien-3-yl]-propylamino]cyclobut-3-ene-1,2-dione;ethane

3-amino-4-[[(4Z)-5-ethyl-2-methylhepta-2,4,6-trien-3-yl]-propylamino]cyclobut-3-ene-1,2-dione;ethane (PubChem CID 143346182) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 3-amino-4-[[(4Z)-5-ethyl-2-methylhepta-2,4,6-trien-3-yl]-propylamino]cyclobut-3-ene-1,2-dione;ethane.

Molecular Properties

Compound Name3-amino-4-[[(4Z)-5-ethyl-2-methylhepta-2,4,6-trien-3-yl]-propylamino]cyclobut-3-ene-1,2-dione;ethane
PubChem CID143346182
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Name3-amino-4-[[(4Z)-5-ethyl-2-methylhepta-2,4,6-trien-3-yl]-propylamino]cyclobut-3-ene-1,2-dione;ethane
SMILESC=C/C(=C\C(=C(C)C)N(CCC)c1c(N)c(=O)c1=O)CC.CC
InChIInChI=1S/C17H24N2O2.C2H6/c1-6-9-19(15-14(18)16(20)17(15)21)13(11(4)5)10-12(7-2)8-3;1-2/h7,10H,2,6,8-9,18H2,1,3-5H3;1-2H3/b12-10+;
InChIKeyMJFHUBMKRHHQFD-VHPXAQPISA-N
XLogP3.92
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[(4Z)-5-ethyl-2-methylhepta-2,4,6-trien-3-yl]-propylamino]cyclobut-3-ene-1,2-dione;ethane?
The IUPAC name of 3-amino-4-[[(4Z)-5-ethyl-2-methylhepta-2,4,6-trien-3-yl]-propylamino]cyclobut-3-ene-1,2-dione;ethane (CID 143346182) is 3-amino-4-[[(4Z)-5-ethyl-2-methylhepta-2,4,6-trien-3-yl]-propylamino]cyclobut-3-ene-1,2-dione;ethane.
What is the SMILES notation for 3-amino-4-[[(4Z)-5-ethyl-2-methylhepta-2,4,6-trien-3-yl]-propylamino]cyclobut-3-ene-1,2-dione;ethane?
The canonical SMILES for 3-amino-4-[[(4Z)-5-ethyl-2-methylhepta-2,4,6-trien-3-yl]-propylamino]cyclobut-3-ene-1,2-dione;ethane is C=C/C(=C\C(=C(C)C)N(CCC)c1c(N)c(=O)c1=O)CC.CC.
What is the InChIKey of 3-amino-4-[[(4Z)-5-ethyl-2-methylhepta-2,4,6-trien-3-yl]-propylamino]cyclobut-3-ene-1,2-dione;ethane?
The InChIKey is MJFHUBMKRHHQFD-VHPXAQPISA-N. The full InChI is InChI=1S/C17H24N2O2.C2H6/c1-6-9-19(15-14(18)16(20)17(15)21)13(11(4)5)10-12(7-2)8-3;1-2/h7,10H,2,6,8-9,18H2,1,3-5H3;1-2H3/b12-10+;.
What are the key properties of 3-amino-4-[[(4Z)-5-ethyl-2-methylhepta-2,4,6-trien-3-yl]-propylamino]cyclobut-3-ene-1,2-dione;ethane?
3-amino-4-[[(4Z)-5-ethyl-2-methylhepta-2,4,6-trien-3-yl]-propylamino]cyclobut-3-ene-1,2-dione;ethane has a molecular weight of 318.46 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[(4Z)-5-ethyl-2-methylhepta-2,4,6-trien-3-yl]-propylamino]cyclobut-3-ene-1,2-dione;ethane is sourced from PubChem (CID 143346182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).