(4Z)-4-[(5Z)-5-(3,3-dimethylbutylidene)-4-methyl-3,6-dioxopiperazin-2-ylidene]-N-ethylcyclohexa-1,5-diene-1-carboxamide

C20H27N3O3 — CID 67691727

IUPAC(4Z)-4-[(5Z)-5-(3,3-dimethylbutylidene)-4-methyl-3,6-dioxopiperazin-2-ylidene]-N-ethylcyclohexa-1,5-diene-1-carboxamide
SMILESCCNC(=O)C1=CC/C(=c2/[nH]c(=O)/c(=C/CC(C)(C)C)n(C)c2=O)C=C1
InChIInChI=1S/C20H27N3O3/c1-6-21-17(24)14-9-7-13(8-10-14)16-19(26)23(5)15(18(25)22-16)11-12-20(2,3)4/h7,9-11H,6,8,12H2,1-5H3,(H,21,24)(H,22,25)/b15-11-,16-13+
InChIKeyTXHPXWRTGKKMJE-GYPBQELOSA-N
MW357.45 g/mol
LogP0.46
Rot. Bonds3

About (4Z)-4-[(5Z)-5-(3,3-dimethylbutylidene)-4-methyl-3,6-dioxopiperazin-2-ylidene]-N-ethylcyclohexa-1,5-diene-1-carboxamide

(4Z)-4-[(5Z)-5-(3,3-dimethylbutylidene)-4-methyl-3,6-dioxopiperazin-2-ylidene]-N-ethylcyclohexa-1,5-diene-1-carboxamide (PubChem CID 67691727) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is (4Z)-4-[(5Z)-5-(3,3-dimethylbutylidene)-4-methyl-3,6-dioxopiperazin-2-ylidene]-N-ethylcyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name(4Z)-4-[(5Z)-5-(3,3-dimethylbutylidene)-4-methyl-3,6-dioxopiperazin-2-ylidene]-N-ethylcyclohexa-1,5-diene-1-carboxamide
PubChem CID67691727
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name(4Z)-4-[(5Z)-5-(3,3-dimethylbutylidene)-4-methyl-3,6-dioxopiperazin-2-ylidene]-N-ethylcyclohexa-1,5-diene-1-carboxamide
SMILESCCNC(=O)C1=CC/C(=c2/[nH]c(=O)/c(=C/CC(C)(C)C)n(C)c2=O)C=C1
InChIInChI=1S/C20H27N3O3/c1-6-21-17(24)14-9-7-13(8-10-14)16-19(26)23(5)15(18(25)22-16)11-12-20(2,3)4/h7,9-11H,6,8,12H2,1-5H3,(H,21,24)(H,22,25)/b15-11-,16-13+
InChIKeyTXHPXWRTGKKMJE-GYPBQELOSA-N
XLogP0.46
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(5Z)-5-(3,3-dimethylbutylidene)-4-methyl-3,6-dioxopiperazin-2-ylidene]-N-ethylcyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of (4Z)-4-[(5Z)-5-(3,3-dimethylbutylidene)-4-methyl-3,6-dioxopiperazin-2-ylidene]-N-ethylcyclohexa-1,5-diene-1-carboxamide (CID 67691727) is (4Z)-4-[(5Z)-5-(3,3-dimethylbutylidene)-4-methyl-3,6-dioxopiperazin-2-ylidene]-N-ethylcyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for (4Z)-4-[(5Z)-5-(3,3-dimethylbutylidene)-4-methyl-3,6-dioxopiperazin-2-ylidene]-N-ethylcyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for (4Z)-4-[(5Z)-5-(3,3-dimethylbutylidene)-4-methyl-3,6-dioxopiperazin-2-ylidene]-N-ethylcyclohexa-1,5-diene-1-carboxamide is CCNC(=O)C1=CC/C(=c2/[nH]c(=O)/c(=C/CC(C)(C)C)n(C)c2=O)C=C1.
What is the InChIKey of (4Z)-4-[(5Z)-5-(3,3-dimethylbutylidene)-4-methyl-3,6-dioxopiperazin-2-ylidene]-N-ethylcyclohexa-1,5-diene-1-carboxamide?
The InChIKey is TXHPXWRTGKKMJE-GYPBQELOSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-6-21-17(24)14-9-7-13(8-10-14)16-19(26)23(5)15(18(25)22-16)11-12-20(2,3)4/h7,9-11H,6,8,12H2,1-5H3,(H,21,24)(H,22,25)/b15-11-,16-13+.
What are the key properties of (4Z)-4-[(5Z)-5-(3,3-dimethylbutylidene)-4-methyl-3,6-dioxopiperazin-2-ylidene]-N-ethylcyclohexa-1,5-diene-1-carboxamide?
(4Z)-4-[(5Z)-5-(3,3-dimethylbutylidene)-4-methyl-3,6-dioxopiperazin-2-ylidene]-N-ethylcyclohexa-1,5-diene-1-carboxamide has a molecular weight of 357.45 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(5Z)-5-(3,3-dimethylbutylidene)-4-methyl-3,6-dioxopiperazin-2-ylidene]-N-ethylcyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 67691727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).