1-[3-methyl-4-[3-[3-(methylamino)cyclobutyl]oxypropyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C21H28N4O4 — CID 177370653

IUPAC1-[3-methyl-4-[3-[3-(methylamino)cyclobutyl]oxypropyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCNC1CC(OCCCc2cccc3c2n(C)c(=O)n3N2C(=O)CCCC2=O)C1
InChIInChI=1S/C21H28N4O4/c1-22-15-12-16(13-15)29-11-5-7-14-6-3-8-17-20(14)23(2)21(28)24(17)25-18(26)9-4-10-19(25)27/h3,6,8,15-16,22H,4-5,7,9-13H2,1-2H3
InChIKeyGTJKWOYOQSXNMC-UHFFFAOYSA-N
MW400.48 g/mol
LogP1.21
Rot. Bonds7

About 1-[3-methyl-4-[3-[3-(methylamino)cyclobutyl]oxypropyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

1-[3-methyl-4-[3-[3-(methylamino)cyclobutyl]oxypropyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 177370653) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-[3-methyl-4-[3-[3-(methylamino)cyclobutyl]oxypropyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name1-[3-methyl-4-[3-[3-(methylamino)cyclobutyl]oxypropyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID177370653
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name1-[3-methyl-4-[3-[3-(methylamino)cyclobutyl]oxypropyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCNC1CC(OCCCc2cccc3c2n(C)c(=O)n3N2C(=O)CCCC2=O)C1
InChIInChI=1S/C21H28N4O4/c1-22-15-12-16(13-15)29-11-5-7-14-6-3-8-17-20(14)23(2)21(28)24(17)25-18(26)9-4-10-19(25)27/h3,6,8,15-16,22H,4-5,7,9-13H2,1-2H3
InChIKeyGTJKWOYOQSXNMC-UHFFFAOYSA-N
XLogP1.21
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-[3-[3-(methylamino)cyclobutyl]oxypropyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 1-[3-methyl-4-[3-[3-(methylamino)cyclobutyl]oxypropyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 177370653) is 1-[3-methyl-4-[3-[3-(methylamino)cyclobutyl]oxypropyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 1-[3-methyl-4-[3-[3-(methylamino)cyclobutyl]oxypropyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 1-[3-methyl-4-[3-[3-(methylamino)cyclobutyl]oxypropyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is CNC1CC(OCCCc2cccc3c2n(C)c(=O)n3N2C(=O)CCCC2=O)C1.
What is the InChIKey of 1-[3-methyl-4-[3-[3-(methylamino)cyclobutyl]oxypropyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is GTJKWOYOQSXNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-22-15-12-16(13-15)29-11-5-7-14-6-3-8-17-20(14)23(2)21(28)24(17)25-18(26)9-4-10-19(25)27/h3,6,8,15-16,22H,4-5,7,9-13H2,1-2H3.
What are the key properties of 1-[3-methyl-4-[3-[3-(methylamino)cyclobutyl]oxypropyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
1-[3-methyl-4-[3-[3-(methylamino)cyclobutyl]oxypropyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 400.48 g/mol, XLogP of 1.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-4-[3-[3-(methylamino)cyclobutyl]oxypropyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 177370653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).