N-[4-[1-cyclooctyl-4-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide

C26H36N4O3 — CID 110562848

IUPACN-[4-[1-cyclooctyl-4-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
SMILESCCN1CCN(C2=C(c3ccc(NC(C)=O)cc3)C(=O)N(C3CCCCCCC3)C2=O)CC1
InChIInChI=1S/C26H36N4O3/c1-3-28-15-17-29(18-16-28)24-23(20-11-13-21(14-12-20)27-19(2)31)25(32)30(26(24)33)22-9-7-5-4-6-8-10-22/h11-14,22H,3-10,15-18H2,1-2H3,(H,27,31)
InChIKeyOFRHCTMAZSYTNU-UHFFFAOYSA-N
MW452.60 g/mol
LogP3.48
Rot. Bonds5

About N-[4-[1-cyclooctyl-4-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide

N-[4-[1-cyclooctyl-4-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide (PubChem CID 110562848) has the molecular formula C26H36N4O3 and a molecular weight of 452.60 g/mol. Its IUPAC name is N-[4-[1-cyclooctyl-4-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[1-cyclooctyl-4-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
PubChem CID110562848
Molecular FormulaC26H36N4O3
Molecular Weight452.60 g/mol
Exact Mass452.28
IUPAC NameN-[4-[1-cyclooctyl-4-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
SMILESCCN1CCN(C2=C(c3ccc(NC(C)=O)cc3)C(=O)N(C3CCCCCCC3)C2=O)CC1
InChIInChI=1S/C26H36N4O3/c1-3-28-15-17-29(18-16-28)24-23(20-11-13-21(14-12-20)27-19(2)31)25(32)30(26(24)33)22-9-7-5-4-6-8-10-22/h11-14,22H,3-10,15-18H2,1-2H3,(H,27,31)
InChIKeyOFRHCTMAZSYTNU-UHFFFAOYSA-N
XLogP3.48
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(1-cyclohexyl-4-morpholin-4-yl-2,5-dioxopyrrol-3-yl)phenyl]acetamide
CID 110562792
3-(4-chlorophenyl)-1-cycloheptyl-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110569820
N-[4-[4-(4-ethylpiperazin-1-yl)-1-methyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110562694
N-[4-[1-cyclooctyl-4-(2,6-dimethylmorpholin-4-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110562847
N-[4-[4-(4-ethylpiperazin-1-yl)-2,5-dioxo-1-prop-2-enylpyrrol-3-yl]phenyl]acetamide
CID 110563035
ethyl 4-[3-(4-ethylpiperazin-1-yl)-4-(4-methylphenyl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
CID 110571712
N-[4-[1-(2,5-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563400
N-[4-[1-ethyl-4-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110562647
3-(4-chlorophenyl)-1-cyclooctyl-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110569852
1-cyclohexyl-3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110578687
1-cyclohexyl-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110546758
N-[4-(1-cyclohexyl-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-3-yl)phenyl]acetamide
CID 110562811

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-cyclooctyl-4-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[1-cyclooctyl-4-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide (CID 110562848) is N-[4-[1-cyclooctyl-4-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[1-cyclooctyl-4-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[1-cyclooctyl-4-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide is CCN1CCN(C2=C(c3ccc(NC(C)=O)cc3)C(=O)N(C3CCCCCCC3)C2=O)CC1.
What is the InChIKey of N-[4-[1-cyclooctyl-4-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The InChIKey is OFRHCTMAZSYTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O3/c1-3-28-15-17-29(18-16-28)24-23(20-11-13-21(14-12-20)27-19(2)31)25(32)30(26(24)33)22-9-7-5-4-6-8-10-22/h11-14,22H,3-10,15-18H2,1-2H3,(H,27,31).
What are the key properties of N-[4-[1-cyclooctyl-4-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
N-[4-[1-cyclooctyl-4-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide has a molecular weight of 452.60 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-cyclooctyl-4-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide is sourced from PubChem (CID 110562848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).