6-ethyl-2-(2-methylpropyl)-2H-1,4-diazepine

C11H18N2 — CID 123827965

IUPAC6-ethyl-2-(2-methylpropyl)-2H-1,4-diazepine
SMILESCCC1=CN=CC(CC(C)C)N=C1
InChIInChI=1S/C11H18N2/c1-4-10-6-12-8-11(13-7-10)5-9(2)3/h6-9,11H,4-5H2,1-3H3
InChIKeyGMAXKTOMYOQNMQ-UHFFFAOYSA-N
MW178.28 g/mol
LogP2.85
Rot. Bonds3

About 6-ethyl-2-(2-methylpropyl)-2H-1,4-diazepine

6-ethyl-2-(2-methylpropyl)-2H-1,4-diazepine (PubChem CID 123827965) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 6-ethyl-2-(2-methylpropyl)-2H-1,4-diazepine.

Molecular Properties

Compound Name6-ethyl-2-(2-methylpropyl)-2H-1,4-diazepine
PubChem CID123827965
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name6-ethyl-2-(2-methylpropyl)-2H-1,4-diazepine
SMILESCCC1=CN=CC(CC(C)C)N=C1
InChIInChI=1S/C11H18N2/c1-4-10-6-12-8-11(13-7-10)5-9(2)3/h6-9,11H,4-5H2,1-3H3
InChIKeyGMAXKTOMYOQNMQ-UHFFFAOYSA-N
XLogP2.85
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-(2-methylpropyl)-2H-1,4-diazepine?
The IUPAC name of 6-ethyl-2-(2-methylpropyl)-2H-1,4-diazepine (CID 123827965) is 6-ethyl-2-(2-methylpropyl)-2H-1,4-diazepine.
What is the SMILES notation for 6-ethyl-2-(2-methylpropyl)-2H-1,4-diazepine?
The canonical SMILES for 6-ethyl-2-(2-methylpropyl)-2H-1,4-diazepine is CCC1=CN=CC(CC(C)C)N=C1.
What is the InChIKey of 6-ethyl-2-(2-methylpropyl)-2H-1,4-diazepine?
The InChIKey is GMAXKTOMYOQNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2/c1-4-10-6-12-8-11(13-7-10)5-9(2)3/h6-9,11H,4-5H2,1-3H3.
What are the key properties of 6-ethyl-2-(2-methylpropyl)-2H-1,4-diazepine?
6-ethyl-2-(2-methylpropyl)-2H-1,4-diazepine has a molecular weight of 178.28 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-(2-methylpropyl)-2H-1,4-diazepine is sourced from PubChem (CID 123827965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).