(Z)-2-amino-1,4-bis(2,4,6-trimethylphenyl)but-2-ene-1,4-dione

C22H25NO2 — CID 5355564

IUPAC(Z)-2-amino-1,4-bis(2,4,6-trimethylphenyl)but-2-ene-1,4-dione
SMILESCc1cc(C)c(C(=O)/C=C(\N)C(=O)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C22H25NO2/c1-12-7-14(3)20(15(4)8-12)19(24)11-18(23)22(25)21-16(5)9-13(2)10-17(21)6/h7-11H,23H2,1-6H3/b18-11-
InChIKeyDHTQAYDESJSTLM-WQRHYEAKSA-N
MW335.45 g/mol
LogP4.45
Rot. Bonds4

About (Z)-2-amino-1,4-bis(2,4,6-trimethylphenyl)but-2-ene-1,4-dione

(Z)-2-amino-1,4-bis(2,4,6-trimethylphenyl)but-2-ene-1,4-dione (PubChem CID 5355564) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is (Z)-2-amino-1,4-bis(2,4,6-trimethylphenyl)but-2-ene-1,4-dione.

Molecular Properties

Compound Name(Z)-2-amino-1,4-bis(2,4,6-trimethylphenyl)but-2-ene-1,4-dione
PubChem CID5355564
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name(Z)-2-amino-1,4-bis(2,4,6-trimethylphenyl)but-2-ene-1,4-dione
SMILESCc1cc(C)c(C(=O)/C=C(\N)C(=O)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C22H25NO2/c1-12-7-14(3)20(15(4)8-12)19(24)11-18(23)22(25)21-16(5)9-13(2)10-17(21)6/h7-11H,23H2,1-6H3/b18-11-
InChIKeyDHTQAYDESJSTLM-WQRHYEAKSA-N
XLogP4.45
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-1,4-bis(2,4,6-trimethylphenyl)but-2-ene-1,4-dione?
The IUPAC name of (Z)-2-amino-1,4-bis(2,4,6-trimethylphenyl)but-2-ene-1,4-dione (CID 5355564) is (Z)-2-amino-1,4-bis(2,4,6-trimethylphenyl)but-2-ene-1,4-dione.
What is the SMILES notation for (Z)-2-amino-1,4-bis(2,4,6-trimethylphenyl)but-2-ene-1,4-dione?
The canonical SMILES for (Z)-2-amino-1,4-bis(2,4,6-trimethylphenyl)but-2-ene-1,4-dione is Cc1cc(C)c(C(=O)/C=C(\N)C(=O)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of (Z)-2-amino-1,4-bis(2,4,6-trimethylphenyl)but-2-ene-1,4-dione?
The InChIKey is DHTQAYDESJSTLM-WQRHYEAKSA-N. The full InChI is InChI=1S/C22H25NO2/c1-12-7-14(3)20(15(4)8-12)19(24)11-18(23)22(25)21-16(5)9-13(2)10-17(21)6/h7-11H,23H2,1-6H3/b18-11-.
What are the key properties of (Z)-2-amino-1,4-bis(2,4,6-trimethylphenyl)but-2-ene-1,4-dione?
(Z)-2-amino-1,4-bis(2,4,6-trimethylphenyl)but-2-ene-1,4-dione has a molecular weight of 335.45 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-1,4-bis(2,4,6-trimethylphenyl)but-2-ene-1,4-dione is sourced from PubChem (CID 5355564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).