3-amino-4-[[(E,2E)-2-but-3-en-2-ylidene-4-methylhex-3-enyl]amino]cyclobut-3-ene-1,2-dione;ethane

C21H38N2O2 — CID 143601976

IUPAC3-amino-4-[[(E,2E)-2-but-3-en-2-ylidene-4-methylhex-3-enyl]amino]cyclobut-3-ene-1,2-dione;ethane
SMILESC=C/C(C)=C(\C=C(/C)CC)CNc1c(N)c(=O)c1=O.CC.CC.CC
InChIInChI=1S/C15H20N2O2.3C2H6/c1-5-9(3)7-11(10(4)6-2)8-17-13-12(16)14(18)15(13)19;3*1-2/h6-7,17H,2,5,8,16H2,1,3-4H3;3*1-2H3/b9-7+,11-10+;;;
InChIKeyFZLMYEQSKCQRAS-PFHKJQCJSA-N
MW350.55 g/mol
LogP5.21
Rot. Bonds6

About 3-amino-4-[[(E,2E)-2-but-3-en-2-ylidene-4-methylhex-3-enyl]amino]cyclobut-3-ene-1,2-dione;ethane

3-amino-4-[[(E,2E)-2-but-3-en-2-ylidene-4-methylhex-3-enyl]amino]cyclobut-3-ene-1,2-dione;ethane (PubChem CID 143601976) has the molecular formula C21H38N2O2 and a molecular weight of 350.55 g/mol. Its IUPAC name is 3-amino-4-[[(E,2E)-2-but-3-en-2-ylidene-4-methylhex-3-enyl]amino]cyclobut-3-ene-1,2-dione;ethane.

Molecular Properties

Compound Name3-amino-4-[[(E,2E)-2-but-3-en-2-ylidene-4-methylhex-3-enyl]amino]cyclobut-3-ene-1,2-dione;ethane
PubChem CID143601976
Molecular FormulaC21H38N2O2
Molecular Weight350.55 g/mol
Exact Mass350.29
IUPAC Name3-amino-4-[[(E,2E)-2-but-3-en-2-ylidene-4-methylhex-3-enyl]amino]cyclobut-3-ene-1,2-dione;ethane
SMILESC=C/C(C)=C(\C=C(/C)CC)CNc1c(N)c(=O)c1=O.CC.CC.CC
InChIInChI=1S/C15H20N2O2.3C2H6/c1-5-9(3)7-11(10(4)6-2)8-17-13-12(16)14(18)15(13)19;3*1-2/h6-7,17H,2,5,8,16H2,1,3-4H3;3*1-2H3/b9-7+,11-10+;;;
InChIKeyFZLMYEQSKCQRAS-PFHKJQCJSA-N
XLogP5.21
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.55
LogP ≤ 55.21
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-[[(E,2E)-2-but-3-en-2-ylidene-4-methylhex-3-enyl]amino]cyclobut-3-ene-1,2-dione;ethane?
The IUPAC name of 3-amino-4-[[(E,2E)-2-but-3-en-2-ylidene-4-methylhex-3-enyl]amino]cyclobut-3-ene-1,2-dione;ethane (CID 143601976) is 3-amino-4-[[(E,2E)-2-but-3-en-2-ylidene-4-methylhex-3-enyl]amino]cyclobut-3-ene-1,2-dione;ethane.
What is the SMILES notation for 3-amino-4-[[(E,2E)-2-but-3-en-2-ylidene-4-methylhex-3-enyl]amino]cyclobut-3-ene-1,2-dione;ethane?
The canonical SMILES for 3-amino-4-[[(E,2E)-2-but-3-en-2-ylidene-4-methylhex-3-enyl]amino]cyclobut-3-ene-1,2-dione;ethane is C=C/C(C)=C(\C=C(/C)CC)CNc1c(N)c(=O)c1=O.CC.CC.CC.
What is the InChIKey of 3-amino-4-[[(E,2E)-2-but-3-en-2-ylidene-4-methylhex-3-enyl]amino]cyclobut-3-ene-1,2-dione;ethane?
The InChIKey is FZLMYEQSKCQRAS-PFHKJQCJSA-N. The full InChI is InChI=1S/C15H20N2O2.3C2H6/c1-5-9(3)7-11(10(4)6-2)8-17-13-12(16)14(18)15(13)19;3*1-2/h6-7,17H,2,5,8,16H2,1,3-4H3;3*1-2H3/b9-7+,11-10+;;;.
What are the key properties of 3-amino-4-[[(E,2E)-2-but-3-en-2-ylidene-4-methylhex-3-enyl]amino]cyclobut-3-ene-1,2-dione;ethane?
3-amino-4-[[(E,2E)-2-but-3-en-2-ylidene-4-methylhex-3-enyl]amino]cyclobut-3-ene-1,2-dione;ethane has a molecular weight of 350.55 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[(E,2E)-2-but-3-en-2-ylidene-4-methylhex-3-enyl]amino]cyclobut-3-ene-1,2-dione;ethane is sourced from PubChem (CID 143601976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).