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

C22H28N2O3 — CID 162675622

IUPAC(3Z,6Z)-3-heptylidene-6-[(4-methoxyphenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione
SMILESC=CCn1c(=O)/c(=C/CCCCCC)[nH]c(=O)/c1=C/c1ccc(OC)cc1
InChIInChI=1S/C22H28N2O3/c1-4-6-7-8-9-10-19-22(26)24(15-5-2)20(21(25)23-19)16-17-11-13-18(27-3)14-12-17/h5,10-14,16H,2,4,6-9,15H2,1,3H3,(H,23,25)/b19-10-,20-16-
InChIKeyZOJRCECICOGFFL-FUJGENARSA-N
MW368.48 g/mol
LogP2.31
Rot. Bonds9

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

(3Z,6Z)-3-heptylidene-6-[(4-methoxyphenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione (PubChem CID 162675622) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is (3Z,6Z)-3-heptylidene-6-[(4-methoxyphenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3Z,6Z)-3-heptylidene-6-[(4-methoxyphenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione
PubChem CID162675622
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name(3Z,6Z)-3-heptylidene-6-[(4-methoxyphenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione
SMILESC=CCn1c(=O)/c(=C/CCCCCC)[nH]c(=O)/c1=C/c1ccc(OC)cc1
InChIInChI=1S/C22H28N2O3/c1-4-6-7-8-9-10-19-22(26)24(15-5-2)20(21(25)23-19)16-17-11-13-18(27-3)14-12-17/h5,10-14,16H,2,4,6-9,15H2,1,3H3,(H,23,25)/b19-10-,20-16-
InChIKeyZOJRCECICOGFFL-FUJGENARSA-N
XLogP2.31
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.31
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'}

Analyze (3Z,6Z)-3-heptylidene-6-[(4-methoxyphenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione with MolForge

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Launch Full Analysis

Related Compounds

Tmppaa
CID 889955
2(1H)-Pyridinone, 5-ethyl-3-(((2-methoxy-5-methylphenyl)methyl)amino)-6-methyl-
CID 454369
(3E)-3-[(4-methoxyphenyl)methylidene]piperazine-2,5-dione
CID 6374432
N,N'-((1Z,3Z)-1,4-Bis(4-Methoxyphenyl)Buta-1,3-Diene-2,3-Diyl)Diformamide
CID 11462296
Nocazine C
CID 56600878
2(1H)-Pyridinone, 5-ethyl-3-(((2-methoxyphenyl)methyl)amino)-6-methyl-
CID 454348
(2E)-3-(3,4-dimethoxyphenyl)-1-(4-methylpiperazinyl)prop-2-en-1-one
CID 912523
(E)-1-morpholin-4-yl-3-(4-propoxyphenyl)prop-2-en-1-one
CID 1569010
4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]piperazin-2-one
CID 2542254
4-[2-(Acetylamino)-3-oxo-3-(1-piperidinyl)-1-propen-1-yl]-2-methoxyphenyl acetate
CID 5718763
(2E)-1-(4-ethylpiperazinyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5826833
(6E)-6-[(4-methoxyphenyl)methylidene]-1-methylpiperazine-2,5-dione
CID 5890427

Frequently Asked Questions

What is the IUPAC name of (3Z,6Z)-3-heptylidene-6-[(4-methoxyphenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione?
The IUPAC name of (3Z,6Z)-3-heptylidene-6-[(4-methoxyphenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione (CID 162675622) is (3Z,6Z)-3-heptylidene-6-[(4-methoxyphenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione.
What is the SMILES notation for (3Z,6Z)-3-heptylidene-6-[(4-methoxyphenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione?
The canonical SMILES for (3Z,6Z)-3-heptylidene-6-[(4-methoxyphenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione is C=CCn1c(=O)/c(=C/CCCCCC)[nH]c(=O)/c1=C/c1ccc(OC)cc1.
What is the InChIKey of (3Z,6Z)-3-heptylidene-6-[(4-methoxyphenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione?
The InChIKey is ZOJRCECICOGFFL-FUJGENARSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-4-6-7-8-9-10-19-22(26)24(15-5-2)20(21(25)23-19)16-17-11-13-18(27-3)14-12-17/h5,10-14,16H,2,4,6-9,15H2,1,3H3,(H,23,25)/b19-10-,20-16-.
What are the key properties of (3Z,6Z)-3-heptylidene-6-[(4-methoxyphenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione?
(3Z,6Z)-3-heptylidene-6-[(4-methoxyphenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione has a molecular weight of 368.48 g/mol, XLogP of 2.31, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6Z)-3-heptylidene-6-[(4-methoxyphenyl)methylidene]-1-prop-2-enylpiperazine-2,5-dione is sourced from PubChem (CID 162675622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).