1,3,5-triethyl-4,7-dihydro-2H-1,3-diazepine

C11H22N2 — CID 155459680

IUPAC1,3,5-triethyl-4,7-dihydro-2H-1,3-diazepine
SMILESCCC1=CCN(CC)CN(CC)C1
InChIInChI=1S/C11H22N2/c1-4-11-7-8-12(5-2)10-13(6-3)9-11/h7H,4-6,8-10H2,1-3H3
InChIKeyNWPJFGNILSSVOQ-UHFFFAOYSA-N
MW182.31 g/mol
LogP1.94
Rot. Bonds3

About 1,3,5-triethyl-4,7-dihydro-2H-1,3-diazepine

1,3,5-triethyl-4,7-dihydro-2H-1,3-diazepine (PubChem CID 155459680) has the molecular formula C11H22N2 and a molecular weight of 182.31 g/mol. Its IUPAC name is 1,3,5-triethyl-4,7-dihydro-2H-1,3-diazepine.

Molecular Properties

Compound Name1,3,5-triethyl-4,7-dihydro-2H-1,3-diazepine
PubChem CID155459680
Molecular FormulaC11H22N2
Molecular Weight182.31 g/mol
Exact Mass182.18
IUPAC Name1,3,5-triethyl-4,7-dihydro-2H-1,3-diazepine
SMILESCCC1=CCN(CC)CN(CC)C1
InChIInChI=1S/C11H22N2/c1-4-11-7-8-12(5-2)10-13(6-3)9-11/h7H,4-6,8-10H2,1-3H3
InChIKeyNWPJFGNILSSVOQ-UHFFFAOYSA-N
XLogP1.94
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-triethyl-4,7-dihydro-2H-1,3-diazepine?
The IUPAC name of 1,3,5-triethyl-4,7-dihydro-2H-1,3-diazepine (CID 155459680) is 1,3,5-triethyl-4,7-dihydro-2H-1,3-diazepine.
What is the SMILES notation for 1,3,5-triethyl-4,7-dihydro-2H-1,3-diazepine?
The canonical SMILES for 1,3,5-triethyl-4,7-dihydro-2H-1,3-diazepine is CCC1=CCN(CC)CN(CC)C1.
What is the InChIKey of 1,3,5-triethyl-4,7-dihydro-2H-1,3-diazepine?
The InChIKey is NWPJFGNILSSVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2/c1-4-11-7-8-12(5-2)10-13(6-3)9-11/h7H,4-6,8-10H2,1-3H3.
What are the key properties of 1,3,5-triethyl-4,7-dihydro-2H-1,3-diazepine?
1,3,5-triethyl-4,7-dihydro-2H-1,3-diazepine has a molecular weight of 182.31 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-triethyl-4,7-dihydro-2H-1,3-diazepine is sourced from PubChem (CID 155459680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).