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

C17H24N2O2 — CID 143346183

IUPAC3-amino-4-[[(4Z)-5-ethyl-2-methylhepta-2,4,6-trien-3-yl]-propylamino]cyclobut-3-ene-1,2-dione
SMILESC=C/C(=C\C(=C(C)C)N(CCC)c1c(N)c(=O)c1=O)CC
InChIInChI=1S/C17H24N2O2/c1-6-9-19(15-14(18)16(20)17(15)21)13(11(4)5)10-12(7-2)8-3/h7,10H,2,6,8-9,18H2,1,3-5H3/b12-10+
InChIKeyXZRUKGJBIKNPED-ZRDIBKRKSA-N
MW288.39 g/mol
LogP2.90
Rot. Bonds7

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

3-amino-4-[[(4Z)-5-ethyl-2-methylhepta-2,4,6-trien-3-yl]-propylamino]cyclobut-3-ene-1,2-dione (PubChem CID 143346183) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 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.

Molecular Properties

Compound Name3-amino-4-[[(4Z)-5-ethyl-2-methylhepta-2,4,6-trien-3-yl]-propylamino]cyclobut-3-ene-1,2-dione
PubChem CID143346183
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name3-amino-4-[[(4Z)-5-ethyl-2-methylhepta-2,4,6-trien-3-yl]-propylamino]cyclobut-3-ene-1,2-dione
SMILESC=C/C(=C\C(=C(C)C)N(CCC)c1c(N)c(=O)c1=O)CC
InChIInChI=1S/C17H24N2O2/c1-6-9-19(15-14(18)16(20)17(15)21)13(11(4)5)10-12(7-2)8-3/h7,10H,2,6,8-9,18H2,1,3-5H3/b12-10+
InChIKeyXZRUKGJBIKNPED-ZRDIBKRKSA-N
XLogP2.90
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.90
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?
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 (CID 143346183) is 3-amino-4-[[(4Z)-5-ethyl-2-methylhepta-2,4,6-trien-3-yl]-propylamino]cyclobut-3-ene-1,2-dione.
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?
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 is C=C/C(=C\C(=C(C)C)N(CCC)c1c(N)c(=O)c1=O)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?
The InChIKey is XZRUKGJBIKNPED-ZRDIBKRKSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-6-9-19(15-14(18)16(20)17(15)21)13(11(4)5)10-12(7-2)8-3/h7,10H,2,6,8-9,18H2,1,3-5H3/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?
3-amino-4-[[(4Z)-5-ethyl-2-methylhepta-2,4,6-trien-3-yl]-propylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 288.39 g/mol, XLogP of 2.90, 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 is sourced from PubChem (CID 143346183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).