2-ethyl-5-(6-methyltridecan-6-yl)-2,5-diazabicyclo[2.2.1]heptane

C21H42N2 — CID 130340974

IUPAC2-ethyl-5-(6-methyltridecan-6-yl)-2,5-diazabicyclo[2.2.1]heptane
SMILESCCCCCCCC(C)(CCCCC)N1CC2CC1CN2CC
InChIInChI=1S/C21H42N2/c1-5-8-10-11-13-15-21(4,14-12-9-6-2)23-18-19-16-20(23)17-22(19)7-3/h19-20H,5-18H2,1-4H3
InChIKeyQFVAQMIXTMTCKG-UHFFFAOYSA-N
MW322.58 g/mol
LogP5.46
Rot. Bonds12

About 2-ethyl-5-(6-methyltridecan-6-yl)-2,5-diazabicyclo[2.2.1]heptane

2-ethyl-5-(6-methyltridecan-6-yl)-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 130340974) has the molecular formula C21H42N2 and a molecular weight of 322.58 g/mol. Its IUPAC name is 2-ethyl-5-(6-methyltridecan-6-yl)-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-ethyl-5-(6-methyltridecan-6-yl)-2,5-diazabicyclo[2.2.1]heptane
PubChem CID130340974
Molecular FormulaC21H42N2
Molecular Weight322.58 g/mol
Exact Mass322.33
IUPAC Name2-ethyl-5-(6-methyltridecan-6-yl)-2,5-diazabicyclo[2.2.1]heptane
SMILESCCCCCCCC(C)(CCCCC)N1CC2CC1CN2CC
InChIInChI=1S/C21H42N2/c1-5-8-10-11-13-15-21(4,14-12-9-6-2)23-18-19-16-20(23)17-22(19)7-3/h19-20H,5-18H2,1-4H3
InChIKeyQFVAQMIXTMTCKG-UHFFFAOYSA-N
XLogP5.46
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.58
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-ethyl-5-(6-methyltridecan-6-yl)-2,5-diazabicyclo[2.2.1]heptane 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 2-ethyl-5-(6-methyltridecan-6-yl)-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of 2-ethyl-5-(6-methyltridecan-6-yl)-2,5-diazabicyclo[2.2.1]heptane (CID 130340974) is 2-ethyl-5-(6-methyltridecan-6-yl)-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-ethyl-5-(6-methyltridecan-6-yl)-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for 2-ethyl-5-(6-methyltridecan-6-yl)-2,5-diazabicyclo[2.2.1]heptane is CCCCCCCC(C)(CCCCC)N1CC2CC1CN2CC.
What is the InChIKey of 2-ethyl-5-(6-methyltridecan-6-yl)-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is QFVAQMIXTMTCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N2/c1-5-8-10-11-13-15-21(4,14-12-9-6-2)23-18-19-16-20(23)17-22(19)7-3/h19-20H,5-18H2,1-4H3.
What are the key properties of 2-ethyl-5-(6-methyltridecan-6-yl)-2,5-diazabicyclo[2.2.1]heptane?
2-ethyl-5-(6-methyltridecan-6-yl)-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 322.58 g/mol, XLogP of 5.46, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-(6-methyltridecan-6-yl)-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 130340974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).