1-[4-oxo-4-(4-pentylpiperazin-1-yl)butyl]pyrrole-2,5-dione

C17H27N3O3 — CID 170127694

IUPAC1-[4-oxo-4-(4-pentylpiperazin-1-yl)butyl]pyrrole-2,5-dione
SMILESCCCCCN1CCN(C(=O)CCCN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C17H27N3O3/c1-2-3-4-9-18-11-13-19(14-12-18)15(21)6-5-10-20-16(22)7-8-17(20)23/h7-8H,2-6,9-14H2,1H3
InChIKeyZLMRMJGHNYNYSA-UHFFFAOYSA-N
MW321.42 g/mol
LogP1.03
Rot. Bonds8

About 1-[4-oxo-4-(4-pentylpiperazin-1-yl)butyl]pyrrole-2,5-dione

1-[4-oxo-4-(4-pentylpiperazin-1-yl)butyl]pyrrole-2,5-dione (PubChem CID 170127694) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-[4-oxo-4-(4-pentylpiperazin-1-yl)butyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-oxo-4-(4-pentylpiperazin-1-yl)butyl]pyrrole-2,5-dione
PubChem CID170127694
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name1-[4-oxo-4-(4-pentylpiperazin-1-yl)butyl]pyrrole-2,5-dione
SMILESCCCCCN1CCN(C(=O)CCCN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C17H27N3O3/c1-2-3-4-9-18-11-13-19(14-12-18)15(21)6-5-10-20-16(22)7-8-17(20)23/h7-8H,2-6,9-14H2,1H3
InChIKeyZLMRMJGHNYNYSA-UHFFFAOYSA-N
XLogP1.03
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-octylpiperazin-1-yl)butan-1-one
CID 170041976
1-hexadecylpyrrole-2,5-dione
CID 4526314
4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazine-1-carbaldehyde
CID 144703044
1-[4-(2-hydroxyethyl)piperazin-1-yl]decan-1-one
CID 43417107
tert-butyl 4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazine-1-carboxylate
CID 90065506
1-[4-(2-aminoethyl)piperazin-1-yl]nonan-1-one
CID 65449474
4-(2,5-dioxopyrrol-1-yl)-N-hexylbutanamide
CID 90175962
1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one
CID 550164
1-[4,7,10,13,16-penta(pentanoyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]pentan-1-one
CID 603333
1-(4-ethylpiperazin-1-yl)tetradecan-1-one
CID 10358918
1-(4-methylpiperazin-1-yl)hexan-1-one
CID 3470875
1-(4-propanoylpiperazin-1-yl)tetradecan-1-one
CID 10338117

Frequently Asked Questions

What is the IUPAC name of 1-[4-oxo-4-(4-pentylpiperazin-1-yl)butyl]pyrrole-2,5-dione?
The IUPAC name of 1-[4-oxo-4-(4-pentylpiperazin-1-yl)butyl]pyrrole-2,5-dione (CID 170127694) is 1-[4-oxo-4-(4-pentylpiperazin-1-yl)butyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[4-oxo-4-(4-pentylpiperazin-1-yl)butyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[4-oxo-4-(4-pentylpiperazin-1-yl)butyl]pyrrole-2,5-dione is CCCCCN1CCN(C(=O)CCCN2C(=O)C=CC2=O)CC1.
What is the InChIKey of 1-[4-oxo-4-(4-pentylpiperazin-1-yl)butyl]pyrrole-2,5-dione?
The InChIKey is ZLMRMJGHNYNYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-2-3-4-9-18-11-13-19(14-12-18)15(21)6-5-10-20-16(22)7-8-17(20)23/h7-8H,2-6,9-14H2,1H3.
What are the key properties of 1-[4-oxo-4-(4-pentylpiperazin-1-yl)butyl]pyrrole-2,5-dione?
1-[4-oxo-4-(4-pentylpiperazin-1-yl)butyl]pyrrole-2,5-dione has a molecular weight of 321.42 g/mol, XLogP of 1.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-oxo-4-(4-pentylpiperazin-1-yl)butyl]pyrrole-2,5-dione is sourced from PubChem (CID 170127694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).