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

C20H24N2O3 — CID 162675701

IUPAC(3Z,6Z)-6-[(4-methoxyphenyl)methylidene]-3-pentylidene-1-prop-2-enylpiperazine-2,5-dione
SMILESC=CCn1c(=O)/c(=C/CCCC)[nH]c(=O)/c1=C/c1ccc(OC)cc1
InChIInChI=1S/C20H24N2O3/c1-4-6-7-8-17-20(24)22(13-5-2)18(19(23)21-17)14-15-9-11-16(25-3)12-10-15/h5,8-12,14H,2,4,6-7,13H2,1,3H3,(H,21,23)/b17-8-,18-14-
InChIKeyKTWKSEYIECPMIC-XDORWZGFSA-N
MW340.42 g/mol
LogP1.53
Rot. Bonds7

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

(3Z,6Z)-6-[(4-methoxyphenyl)methylidene]-3-pentylidene-1-prop-2-enylpiperazine-2,5-dione (PubChem CID 162675701) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is (3Z,6Z)-6-[(4-methoxyphenyl)methylidene]-3-pentylidene-1-prop-2-enylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3Z,6Z)-6-[(4-methoxyphenyl)methylidene]-3-pentylidene-1-prop-2-enylpiperazine-2,5-dione
PubChem CID162675701
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name(3Z,6Z)-6-[(4-methoxyphenyl)methylidene]-3-pentylidene-1-prop-2-enylpiperazine-2,5-dione
SMILESC=CCn1c(=O)/c(=C/CCCC)[nH]c(=O)/c1=C/c1ccc(OC)cc1
InChIInChI=1S/C20H24N2O3/c1-4-6-7-8-17-20(24)22(13-5-2)18(19(23)21-17)14-15-9-11-16(25-3)12-10-15/h5,8-12,14H,2,4,6-7,13H2,1,3H3,(H,21,23)/b17-8-,18-14-
InChIKeyKTWKSEYIECPMIC-XDORWZGFSA-N
XLogP1.53
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 51.53
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)-6-[(4-methoxyphenyl)methylidene]-3-pentylidene-1-prop-2-enylpiperazine-2,5-dione?
The IUPAC name of (3Z,6Z)-6-[(4-methoxyphenyl)methylidene]-3-pentylidene-1-prop-2-enylpiperazine-2,5-dione (CID 162675701) is (3Z,6Z)-6-[(4-methoxyphenyl)methylidene]-3-pentylidene-1-prop-2-enylpiperazine-2,5-dione.
What is the SMILES notation for (3Z,6Z)-6-[(4-methoxyphenyl)methylidene]-3-pentylidene-1-prop-2-enylpiperazine-2,5-dione?
The canonical SMILES for (3Z,6Z)-6-[(4-methoxyphenyl)methylidene]-3-pentylidene-1-prop-2-enylpiperazine-2,5-dione is C=CCn1c(=O)/c(=C/CCCC)[nH]c(=O)/c1=C/c1ccc(OC)cc1.
What is the InChIKey of (3Z,6Z)-6-[(4-methoxyphenyl)methylidene]-3-pentylidene-1-prop-2-enylpiperazine-2,5-dione?
The InChIKey is KTWKSEYIECPMIC-XDORWZGFSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-4-6-7-8-17-20(24)22(13-5-2)18(19(23)21-17)14-15-9-11-16(25-3)12-10-15/h5,8-12,14H,2,4,6-7,13H2,1,3H3,(H,21,23)/b17-8-,18-14-.
What are the key properties of (3Z,6Z)-6-[(4-methoxyphenyl)methylidene]-3-pentylidene-1-prop-2-enylpiperazine-2,5-dione?
(3Z,6Z)-6-[(4-methoxyphenyl)methylidene]-3-pentylidene-1-prop-2-enylpiperazine-2,5-dione has a molecular weight of 340.42 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6Z)-6-[(4-methoxyphenyl)methylidene]-3-pentylidene-1-prop-2-enylpiperazine-2,5-dione is sourced from PubChem (CID 162675701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).