(3Z,6Z)-3-hexylidene-6-[(4-methoxyphenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione

C21H26N2O3 — CID 162665437

IUPAC(3Z,6Z)-3-hexylidene-6-[(4-methoxyphenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione
SMILESC=CCn1c(=O)/c(=C/CCCCC)[nH]c(=O)/c1=C/c1ccc(OC)cc1
InChIInChI=1S/C21H26N2O3/c1-4-6-7-8-9-18-21(25)23(14-5-2)19(20(24)22-18)15-16-10-12-17(26-3)13-11-16/h5,9-13,15H,2,4,6-8,14H2,1,3H3,(H,22,24)/b18-9-,19-15-
InChIKeyKWAFRXXCXKALCQ-WPSYNCJXSA-N
MW354.45 g/mol
LogP1.92
Rot. Bonds8

About (3Z,6Z)-3-hexylidene-6-[(4-methoxyphenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione

(3Z,6Z)-3-hexylidene-6-[(4-methoxyphenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione (PubChem CID 162665437) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is (3Z,6Z)-3-hexylidene-6-[(4-methoxyphenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3Z,6Z)-3-hexylidene-6-[(4-methoxyphenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione
PubChem CID162665437
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name(3Z,6Z)-3-hexylidene-6-[(4-methoxyphenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione
SMILESC=CCn1c(=O)/c(=C/CCCCC)[nH]c(=O)/c1=C/c1ccc(OC)cc1
InChIInChI=1S/C21H26N2O3/c1-4-6-7-8-9-18-21(25)23(14-5-2)19(20(24)22-18)15-16-10-12-17(26-3)13-11-16/h5,9-13,15H,2,4,6-8,14H2,1,3H3,(H,22,24)/b18-9-,19-15-
InChIKeyKWAFRXXCXKALCQ-WPSYNCJXSA-N
XLogP1.92
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,6Z)-3-hexylidene-6-[(4-methoxyphenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione?
The IUPAC name of (3Z,6Z)-3-hexylidene-6-[(4-methoxyphenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione (CID 162665437) is (3Z,6Z)-3-hexylidene-6-[(4-methoxyphenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione.
What is the SMILES notation for (3Z,6Z)-3-hexylidene-6-[(4-methoxyphenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione?
The canonical SMILES for (3Z,6Z)-3-hexylidene-6-[(4-methoxyphenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione is C=CCn1c(=O)/c(=C/CCCCC)[nH]c(=O)/c1=C/c1ccc(OC)cc1.
What is the InChIKey of (3Z,6Z)-3-hexylidene-6-[(4-methoxyphenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione?
The InChIKey is KWAFRXXCXKALCQ-WPSYNCJXSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-4-6-7-8-9-18-21(25)23(14-5-2)19(20(24)22-18)15-16-10-12-17(26-3)13-11-16/h5,9-13,15H,2,4,6-8,14H2,1,3H3,(H,22,24)/b18-9-,19-15-.
What are the key properties of (3Z,6Z)-3-hexylidene-6-[(4-methoxyphenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione?
(3Z,6Z)-3-hexylidene-6-[(4-methoxyphenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione has a molecular weight of 354.45 g/mol, XLogP of 1.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6Z)-3-hexylidene-6-[(4-methoxyphenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione is sourced from PubChem (CID 162665437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).