3-amino-4-[[2-[(1Z)-2-ethylbuta-1,3-dienyl]-3-methylcyclopent-2-en-1-yl]amino]cyclobut-3-ene-1,2-dione;propane

C19H28N2O2 — CID 143343445

IUPAC3-amino-4-[[2-[(1Z)-2-ethylbuta-1,3-dienyl]-3-methylcyclopent-2-en-1-yl]amino]cyclobut-3-ene-1,2-dione;propane
SMILESC=C/C(=C\C1=C(C)CCC1Nc1c(N)c(=O)c1=O)CC.CCC
InChIInChI=1S/C16H20N2O2.C3H8/c1-4-10(5-2)8-11-9(3)6-7-12(11)18-14-13(17)15(19)16(14)20;1-3-2/h4,8,12,18H,1,5-7,17H2,2-3H3;3H2,1-2H3/b10-8+;
InChIKeyFAJWTRRPYDRXKE-VRTOBVRTSA-N
MW316.45 g/mol
LogP3.69
Rot. Bonds5

About 3-amino-4-[[2-[(1Z)-2-ethylbuta-1,3-dienyl]-3-methylcyclopent-2-en-1-yl]amino]cyclobut-3-ene-1,2-dione;propane

3-amino-4-[[2-[(1Z)-2-ethylbuta-1,3-dienyl]-3-methylcyclopent-2-en-1-yl]amino]cyclobut-3-ene-1,2-dione;propane (PubChem CID 143343445) has the molecular formula C19H28N2O2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 3-amino-4-[[2-[(1Z)-2-ethylbuta-1,3-dienyl]-3-methylcyclopent-2-en-1-yl]amino]cyclobut-3-ene-1,2-dione;propane.

Molecular Properties

Compound Name3-amino-4-[[2-[(1Z)-2-ethylbuta-1,3-dienyl]-3-methylcyclopent-2-en-1-yl]amino]cyclobut-3-ene-1,2-dione;propane
PubChem CID143343445
Molecular FormulaC19H28N2O2
Molecular Weight316.45 g/mol
Exact Mass316.22
IUPAC Name3-amino-4-[[2-[(1Z)-2-ethylbuta-1,3-dienyl]-3-methylcyclopent-2-en-1-yl]amino]cyclobut-3-ene-1,2-dione;propane
SMILESC=C/C(=C\C1=C(C)CCC1Nc1c(N)c(=O)c1=O)CC.CCC
InChIInChI=1S/C16H20N2O2.C3H8/c1-4-10(5-2)8-11-9(3)6-7-12(11)18-14-13(17)15(19)16(14)20;1-3-2/h4,8,12,18H,1,5-7,17H2,2-3H3;3H2,1-2H3/b10-8+;
InChIKeyFAJWTRRPYDRXKE-VRTOBVRTSA-N
XLogP3.69
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 53.69
H-Bond Donors ≤ 52
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-[[2-[(1Z)-2-ethylbuta-1,3-dienyl]-3-methylcyclopent-2-en-1-yl]amino]cyclobut-3-ene-1,2-dione;propane?
The IUPAC name of 3-amino-4-[[2-[(1Z)-2-ethylbuta-1,3-dienyl]-3-methylcyclopent-2-en-1-yl]amino]cyclobut-3-ene-1,2-dione;propane (CID 143343445) is 3-amino-4-[[2-[(1Z)-2-ethylbuta-1,3-dienyl]-3-methylcyclopent-2-en-1-yl]amino]cyclobut-3-ene-1,2-dione;propane.
What is the SMILES notation for 3-amino-4-[[2-[(1Z)-2-ethylbuta-1,3-dienyl]-3-methylcyclopent-2-en-1-yl]amino]cyclobut-3-ene-1,2-dione;propane?
The canonical SMILES for 3-amino-4-[[2-[(1Z)-2-ethylbuta-1,3-dienyl]-3-methylcyclopent-2-en-1-yl]amino]cyclobut-3-ene-1,2-dione;propane is C=C/C(=C\C1=C(C)CCC1Nc1c(N)c(=O)c1=O)CC.CCC.
What is the InChIKey of 3-amino-4-[[2-[(1Z)-2-ethylbuta-1,3-dienyl]-3-methylcyclopent-2-en-1-yl]amino]cyclobut-3-ene-1,2-dione;propane?
The InChIKey is FAJWTRRPYDRXKE-VRTOBVRTSA-N. The full InChI is InChI=1S/C16H20N2O2.C3H8/c1-4-10(5-2)8-11-9(3)6-7-12(11)18-14-13(17)15(19)16(14)20;1-3-2/h4,8,12,18H,1,5-7,17H2,2-3H3;3H2,1-2H3/b10-8+;.
What are the key properties of 3-amino-4-[[2-[(1Z)-2-ethylbuta-1,3-dienyl]-3-methylcyclopent-2-en-1-yl]amino]cyclobut-3-ene-1,2-dione;propane?
3-amino-4-[[2-[(1Z)-2-ethylbuta-1,3-dienyl]-3-methylcyclopent-2-en-1-yl]amino]cyclobut-3-ene-1,2-dione;propane has a molecular weight of 316.45 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[2-[(1Z)-2-ethylbuta-1,3-dienyl]-3-methylcyclopent-2-en-1-yl]amino]cyclobut-3-ene-1,2-dione;propane is sourced from PubChem (CID 143343445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).