1-[2-(3,3,3-triphenylpropoxy)ethyl]azepane

C29H35NO — CID 10873367

IUPAC1-[2-(3,3,3-triphenylpropoxy)ethyl]azepane
SMILESc1ccc(C(CCOCCN2CCCCCC2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H35NO/c1-2-13-22-30(21-12-1)23-25-31-24-20-29(26-14-6-3-7-15-26,27-16-8-4-9-17-27)28-18-10-5-11-19-28/h3-11,14-19H,1-2,12-13,20-25H2
InChIKeyFDLWHTCBKARIBB-UHFFFAOYSA-N
MW413.61 g/mol
LogP6.30
Rot. Bonds9

About 1-[2-(3,3,3-triphenylpropoxy)ethyl]azepane

1-[2-(3,3,3-triphenylpropoxy)ethyl]azepane (PubChem CID 10873367) has the molecular formula C29H35NO and a molecular weight of 413.61 g/mol. Its IUPAC name is 1-[2-(3,3,3-triphenylpropoxy)ethyl]azepane.

Molecular Properties

Compound Name1-[2-(3,3,3-triphenylpropoxy)ethyl]azepane
PubChem CID10873367
Molecular FormulaC29H35NO
Molecular Weight413.61 g/mol
Exact Mass413.27
IUPAC Name1-[2-(3,3,3-triphenylpropoxy)ethyl]azepane
SMILESc1ccc(C(CCOCCN2CCCCCC2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H35NO/c1-2-13-22-30(21-12-1)23-25-31-24-20-29(26-14-6-3-7-15-26,27-16-8-4-9-17-27)28-18-10-5-11-19-28/h3-11,14-19H,1-2,12-13,20-25H2
InChIKeyFDLWHTCBKARIBB-UHFFFAOYSA-N
XLogP6.30
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.61
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-(3,3,3-triphenylpropoxy)ethyl]azepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,3,3-triphenylpropoxy)ethyl]azepane?
The IUPAC name of 1-[2-(3,3,3-triphenylpropoxy)ethyl]azepane (CID 10873367) is 1-[2-(3,3,3-triphenylpropoxy)ethyl]azepane.
What is the SMILES notation for 1-[2-(3,3,3-triphenylpropoxy)ethyl]azepane?
The canonical SMILES for 1-[2-(3,3,3-triphenylpropoxy)ethyl]azepane is c1ccc(C(CCOCCN2CCCCCC2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-[2-(3,3,3-triphenylpropoxy)ethyl]azepane?
The InChIKey is FDLWHTCBKARIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO/c1-2-13-22-30(21-12-1)23-25-31-24-20-29(26-14-6-3-7-15-26,27-16-8-4-9-17-27)28-18-10-5-11-19-28/h3-11,14-19H,1-2,12-13,20-25H2.
What are the key properties of 1-[2-(3,3,3-triphenylpropoxy)ethyl]azepane?
1-[2-(3,3,3-triphenylpropoxy)ethyl]azepane has a molecular weight of 413.61 g/mol, XLogP of 6.30, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,3,3-triphenylpropoxy)ethyl]azepane is sourced from PubChem (CID 10873367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).