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

C26H30N4O3 — CID 110563400

IUPACN-[4-[1-(2,5-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
SMILESCCN1CCN(C2=C(c3ccc(NC(C)=O)cc3)C(=O)N(c3cc(C)ccc3C)C2=O)CC1
InChIInChI=1S/C26H30N4O3/c1-5-28-12-14-29(15-13-28)24-23(20-8-10-21(11-9-20)27-19(4)31)25(32)30(26(24)33)22-16-17(2)6-7-18(22)3/h6-11,16H,5,12-15H2,1-4H3,(H,27,31)
InChIKeyMQVUFMOXKYKPEM-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.18
Rot. Bonds5

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

N-[4-[1-(2,5-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide (PubChem CID 110563400) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is N-[4-[1-(2,5-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[1-(2,5-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
PubChem CID110563400
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC NameN-[4-[1-(2,5-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
SMILESCCN1CCN(C2=C(c3ccc(NC(C)=O)cc3)C(=O)N(c3cc(C)ccc3C)C2=O)CC1
InChIInChI=1S/C26H30N4O3/c1-5-28-12-14-29(15-13-28)24-23(20-8-10-21(11-9-20)27-19(4)31)25(32)30(26(24)33)22-16-17(2)6-7-18(22)3/h6-11,16H,5,12-15H2,1-4H3,(H,27,31)
InChIKeyMQVUFMOXKYKPEM-UHFFFAOYSA-N
XLogP3.18
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.18
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

1-(2,5-dimethylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542264
1-(2,5-dimethylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573785
N-[4-[4-(4-ethylpiperazin-1-yl)-1-methyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110562694
N-[4-[1-cyclooctyl-4-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110562848
1-(2,5-dimethylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557467
1-(2,5-dimethylphenyl)-3-(4-methylphenyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110573778
3-(4-ethylpiperazin-1-yl)-1-(2-methoxy-5-methylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557994
N-[4-[4-(4-ethylpiperazin-1-yl)-2,5-dioxo-1-prop-2-enylpyrrol-3-yl]phenyl]acetamide
CID 110563035
N-[4-[1-(2-methylphenyl)-4-morpholin-4-yl-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563681
1-(2,5-dimethylphenyl)-3-(4-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110573783
1-(4-chloro-2-methylphenyl)-3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110571179
N-[4-[1-(3,5-dimethylphenyl)-2,5-dioxo-4-piperidin-1-ylpyrrol-3-yl]phenyl]acetamide
CID 110563209

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(2,5-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[1-(2,5-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide (CID 110563400) is N-[4-[1-(2,5-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[1-(2,5-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[1-(2,5-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide is CCN1CCN(C2=C(c3ccc(NC(C)=O)cc3)C(=O)N(c3cc(C)ccc3C)C2=O)CC1.
What is the InChIKey of N-[4-[1-(2,5-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The InChIKey is MQVUFMOXKYKPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-5-28-12-14-29(15-13-28)24-23(20-8-10-21(11-9-20)27-19(4)31)25(32)30(26(24)33)22-16-17(2)6-7-18(22)3/h6-11,16H,5,12-15H2,1-4H3,(H,27,31).
What are the key properties of N-[4-[1-(2,5-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
N-[4-[1-(2,5-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide has a molecular weight of 446.55 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(2,5-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide is sourced from PubChem (CID 110563400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).