1-heptan-2-yl-5-pyrrolidin-2-ylimidazole

C14H25N3 — CID 114705341

IUPAC1-heptan-2-yl-5-pyrrolidin-2-ylimidazole
SMILESCCCCCC(C)n1cncc1C1CCCN1
InChIInChI=1S/C14H25N3/c1-3-4-5-7-12(2)17-11-15-10-14(17)13-8-6-9-16-13/h10-13,16H,3-9H2,1-2H3
InChIKeyBCQSBPLKIQMXHC-UHFFFAOYSA-N
MW235.37 g/mol
LogP3.45
Rot. Bonds6

About 1-heptan-2-yl-5-pyrrolidin-2-ylimidazole

1-heptan-2-yl-5-pyrrolidin-2-ylimidazole (PubChem CID 114705341) has the molecular formula C14H25N3 and a molecular weight of 235.37 g/mol. Its IUPAC name is 1-heptan-2-yl-5-pyrrolidin-2-ylimidazole.

Molecular Properties

Compound Name1-heptan-2-yl-5-pyrrolidin-2-ylimidazole
PubChem CID114705341
Molecular FormulaC14H25N3
Molecular Weight235.37 g/mol
Exact Mass235.20
IUPAC Name1-heptan-2-yl-5-pyrrolidin-2-ylimidazole
SMILESCCCCCC(C)n1cncc1C1CCCN1
InChIInChI=1S/C14H25N3/c1-3-4-5-7-12(2)17-11-15-10-14(17)13-8-6-9-16-13/h10-13,16H,3-9H2,1-2H3
InChIKeyBCQSBPLKIQMXHC-UHFFFAOYSA-N
XLogP3.45
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-heptan-2-yl-5-pyrrolidin-2-ylimidazole?
The IUPAC name of 1-heptan-2-yl-5-pyrrolidin-2-ylimidazole (CID 114705341) is 1-heptan-2-yl-5-pyrrolidin-2-ylimidazole.
What is the SMILES notation for 1-heptan-2-yl-5-pyrrolidin-2-ylimidazole?
The canonical SMILES for 1-heptan-2-yl-5-pyrrolidin-2-ylimidazole is CCCCCC(C)n1cncc1C1CCCN1.
What is the InChIKey of 1-heptan-2-yl-5-pyrrolidin-2-ylimidazole?
The InChIKey is BCQSBPLKIQMXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3/c1-3-4-5-7-12(2)17-11-15-10-14(17)13-8-6-9-16-13/h10-13,16H,3-9H2,1-2H3.
What are the key properties of 1-heptan-2-yl-5-pyrrolidin-2-ylimidazole?
1-heptan-2-yl-5-pyrrolidin-2-ylimidazole has a molecular weight of 235.37 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptan-2-yl-5-pyrrolidin-2-ylimidazole is sourced from PubChem (CID 114705341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).