3-[3-methyl-2-oxo-4-(4-piperazin-1-ylbutyl)benzimidazol-1-yl]piperidine-2,5-dione

C21H29N5O3 — CID 146599432

IUPAC3-[3-methyl-2-oxo-4-(4-piperazin-1-ylbutyl)benzimidazol-1-yl]piperidine-2,5-dione
SMILESCn1c(=O)n(C2CC(=O)CNC2=O)c2cccc(CCCCN3CCNCC3)c21
InChIInChI=1S/C21H29N5O3/c1-24-19-15(5-2-3-10-25-11-8-22-9-12-25)6-4-7-17(19)26(21(24)29)18-13-16(27)14-23-20(18)28/h4,6-7,18,22H,2-3,5,8-14H2,1H3,(H,23,28)
InChIKeyQVHKMBQBYVGVMQ-UHFFFAOYSA-N
MW399.50 g/mol
LogP0.20
Rot. Bonds6

About 3-[3-methyl-2-oxo-4-(4-piperazin-1-ylbutyl)benzimidazol-1-yl]piperidine-2,5-dione

3-[3-methyl-2-oxo-4-(4-piperazin-1-ylbutyl)benzimidazol-1-yl]piperidine-2,5-dione (PubChem CID 146599432) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is 3-[3-methyl-2-oxo-4-(4-piperazin-1-ylbutyl)benzimidazol-1-yl]piperidine-2,5-dione.

Molecular Properties

Compound Name3-[3-methyl-2-oxo-4-(4-piperazin-1-ylbutyl)benzimidazol-1-yl]piperidine-2,5-dione
PubChem CID146599432
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name3-[3-methyl-2-oxo-4-(4-piperazin-1-ylbutyl)benzimidazol-1-yl]piperidine-2,5-dione
SMILESCn1c(=O)n(C2CC(=O)CNC2=O)c2cccc(CCCCN3CCNCC3)c21
InChIInChI=1S/C21H29N5O3/c1-24-19-15(5-2-3-10-25-11-8-22-9-12-25)6-4-7-17(19)26(21(24)29)18-13-16(27)14-23-20(18)28/h4,6-7,18,22H,2-3,5,8-14H2,1H3,(H,23,28)
InChIKeyQVHKMBQBYVGVMQ-UHFFFAOYSA-N
XLogP0.20
TPSA88.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-2-oxo-4-(4-piperazin-1-ylbutyl)benzimidazol-1-yl]piperidine-2,5-dione?
The IUPAC name of 3-[3-methyl-2-oxo-4-(4-piperazin-1-ylbutyl)benzimidazol-1-yl]piperidine-2,5-dione (CID 146599432) is 3-[3-methyl-2-oxo-4-(4-piperazin-1-ylbutyl)benzimidazol-1-yl]piperidine-2,5-dione.
What is the SMILES notation for 3-[3-methyl-2-oxo-4-(4-piperazin-1-ylbutyl)benzimidazol-1-yl]piperidine-2,5-dione?
The canonical SMILES for 3-[3-methyl-2-oxo-4-(4-piperazin-1-ylbutyl)benzimidazol-1-yl]piperidine-2,5-dione is Cn1c(=O)n(C2CC(=O)CNC2=O)c2cccc(CCCCN3CCNCC3)c21.
What is the InChIKey of 3-[3-methyl-2-oxo-4-(4-piperazin-1-ylbutyl)benzimidazol-1-yl]piperidine-2,5-dione?
The InChIKey is QVHKMBQBYVGVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-24-19-15(5-2-3-10-25-11-8-22-9-12-25)6-4-7-17(19)26(21(24)29)18-13-16(27)14-23-20(18)28/h4,6-7,18,22H,2-3,5,8-14H2,1H3,(H,23,28).
What are the key properties of 3-[3-methyl-2-oxo-4-(4-piperazin-1-ylbutyl)benzimidazol-1-yl]piperidine-2,5-dione?
3-[3-methyl-2-oxo-4-(4-piperazin-1-ylbutyl)benzimidazol-1-yl]piperidine-2,5-dione has a molecular weight of 399.50 g/mol, XLogP of 0.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-2-oxo-4-(4-piperazin-1-ylbutyl)benzimidazol-1-yl]piperidine-2,5-dione is sourced from PubChem (CID 146599432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).