1-[4-(2-cyclopropylimidazol-1-yl)butyl]azepane

C16H27N3 — CID 56871739

IUPAC1-[4-(2-cyclopropylimidazol-1-yl)butyl]azepane
SMILESc1cn(CCCCN2CCCCCC2)c(C2CC2)n1
InChIInChI=1S/C16H27N3/c1-2-4-11-18(10-3-1)12-5-6-13-19-14-9-17-16(19)15-7-8-15/h9,14-15H,1-8,10-13H2
InChIKeyAWEJHNDRRXICKX-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.42
Rot. Bonds6

About 1-[4-(2-cyclopropylimidazol-1-yl)butyl]azepane

1-[4-(2-cyclopropylimidazol-1-yl)butyl]azepane (PubChem CID 56871739) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is 1-[4-(2-cyclopropylimidazol-1-yl)butyl]azepane.

Molecular Properties

Compound Name1-[4-(2-cyclopropylimidazol-1-yl)butyl]azepane
PubChem CID56871739
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC Name1-[4-(2-cyclopropylimidazol-1-yl)butyl]azepane
SMILESc1cn(CCCCN2CCCCCC2)c(C2CC2)n1
InChIInChI=1S/C16H27N3/c1-2-4-11-18(10-3-1)12-5-6-13-19-14-9-17-16(19)15-7-8-15/h9,14-15H,1-8,10-13H2
InChIKeyAWEJHNDRRXICKX-UHFFFAOYSA-N
XLogP3.42
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.42
H-Bond Donors ≤ 50
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-[4-(2-cyclopropylimidazol-1-yl)butyl]azepane?
The IUPAC name of 1-[4-(2-cyclopropylimidazol-1-yl)butyl]azepane (CID 56871739) is 1-[4-(2-cyclopropylimidazol-1-yl)butyl]azepane.
What is the SMILES notation for 1-[4-(2-cyclopropylimidazol-1-yl)butyl]azepane?
The canonical SMILES for 1-[4-(2-cyclopropylimidazol-1-yl)butyl]azepane is c1cn(CCCCN2CCCCCC2)c(C2CC2)n1.
What is the InChIKey of 1-[4-(2-cyclopropylimidazol-1-yl)butyl]azepane?
The InChIKey is AWEJHNDRRXICKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3/c1-2-4-11-18(10-3-1)12-5-6-13-19-14-9-17-16(19)15-7-8-15/h9,14-15H,1-8,10-13H2.
What are the key properties of 1-[4-(2-cyclopropylimidazol-1-yl)butyl]azepane?
1-[4-(2-cyclopropylimidazol-1-yl)butyl]azepane has a molecular weight of 261.41 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-cyclopropylimidazol-1-yl)butyl]azepane is sourced from PubChem (CID 56871739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).