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

C21H28N4O3 — CID 110562585

IUPACN-[4-[1-butyl-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
SMILESCCCCN1C(=O)C(c2ccc(NC(C)=O)cc2)=C(N2CCN(C)CC2)C1=O
InChIInChI=1S/C21H28N4O3/c1-4-5-10-25-20(27)18(16-6-8-17(9-7-16)22-15(2)26)19(21(25)28)24-13-11-23(3)12-14-24/h6-9H,4-5,10-14H2,1-3H3,(H,22,26)
InChIKeyICOWDRFOZCDKFW-UHFFFAOYSA-N
MW384.48 g/mol
LogP1.77
Rot. Bonds6

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

N-[4-[1-butyl-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide (PubChem CID 110562585) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is N-[4-[1-butyl-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[1-butyl-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
PubChem CID110562585
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC NameN-[4-[1-butyl-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
SMILESCCCCN1C(=O)C(c2ccc(NC(C)=O)cc2)=C(N2CCN(C)CC2)C1=O
InChIInChI=1S/C21H28N4O3/c1-4-5-10-25-20(27)18(16-6-8-17(9-7-16)22-15(2)26)19(21(25)28)24-13-11-23(3)12-14-24/h6-9H,4-5,10-14H2,1-3H3,(H,22,26)
InChIKeyICOWDRFOZCDKFW-UHFFFAOYSA-N
XLogP1.77
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.77
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-(3-ethoxypropyl)-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563090
N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxo-1-pentylpyrrol-3-yl]phenyl]acetamide
CID 110562551
N-[4-[4-(3,5-dimethylpiperidin-1-yl)-1-octyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563130
N-[4-[4-(3-methylpiperidin-1-yl)-1-octyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563129
3-(4-fluorophenyl)-1-hexyl-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110544231
1-decyl-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110544266
N-[4-(1-butyl-4-hydroxy-2,5-dioxopyrrol-3-yl)phenyl]acetamide
CID 110581319
N-[4-[4-[4-(3-methylphenyl)piperazin-1-yl]-2,5-dioxo-1-propylpyrrol-3-yl]phenyl]acetamide
CID 110562622
N-[4-[4-(2,3-dihydroindol-1-yl)-2,5-dioxo-1-pentylpyrrol-3-yl]phenyl]acetamide
CID 110562565
N-[4-[1-ethyl-4-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110562647
N-[4-(1-ethyl-4-morpholin-4-yl-2,5-dioxopyrrol-3-yl)phenyl]acetamide
CID 110562653
N-[4-[4-(3,4-dihydro-2H-quinolin-1-yl)-2,5-dioxo-1-pentylpyrrol-3-yl]phenyl]acetamide
CID 110562563

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-butyl-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[1-butyl-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide (CID 110562585) is N-[4-[1-butyl-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[1-butyl-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[1-butyl-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide is CCCCN1C(=O)C(c2ccc(NC(C)=O)cc2)=C(N2CCN(C)CC2)C1=O.
What is the InChIKey of N-[4-[1-butyl-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The InChIKey is ICOWDRFOZCDKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-4-5-10-25-20(27)18(16-6-8-17(9-7-16)22-15(2)26)19(21(25)28)24-13-11-23(3)12-14-24/h6-9H,4-5,10-14H2,1-3H3,(H,22,26).
What are the key properties of N-[4-[1-butyl-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
N-[4-[1-butyl-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide has a molecular weight of 384.48 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-butyl-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide is sourced from PubChem (CID 110562585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).