2-piperazin-1-yl-1H-1,3-diazepine

C9H14N4 — CID 69037173

IUPAC2-piperazin-1-yl-1H-1,3-diazepine
SMILESC1=CN=C(N2CCNCC2)NC=C1
InChIInChI=1S/C9H14N4/c1-2-4-12-9(11-3-1)13-7-5-10-6-8-13/h1-4,10H,5-8H2,(H,11,12)
InChIKeyNQWLLGPMDHJMEB-UHFFFAOYSA-N
MW178.24 g/mol
LogP-0.12
Rot. Bonds

About 2-piperazin-1-yl-1H-1,3-diazepine

2-piperazin-1-yl-1H-1,3-diazepine (PubChem CID 69037173) has the molecular formula C9H14N4 and a molecular weight of 178.24 g/mol. Its IUPAC name is 2-piperazin-1-yl-1H-1,3-diazepine.

Molecular Properties

Compound Name2-piperazin-1-yl-1H-1,3-diazepine
PubChem CID69037173
Molecular FormulaC9H14N4
Molecular Weight178.24 g/mol
Exact Mass178.12
IUPAC Name2-piperazin-1-yl-1H-1,3-diazepine
SMILESC1=CN=C(N2CCNCC2)NC=C1
InChIInChI=1S/C9H14N4/c1-2-4-12-9(11-3-1)13-7-5-10-6-8-13/h1-4,10H,5-8H2,(H,11,12)
InChIKeyNQWLLGPMDHJMEB-UHFFFAOYSA-N
XLogP-0.12
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-piperazin-1-yl-1H-1,3-diazepine 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-piperazin-1-yl-1H-1,3-diazepine?
The IUPAC name of 2-piperazin-1-yl-1H-1,3-diazepine (CID 69037173) is 2-piperazin-1-yl-1H-1,3-diazepine.
What is the SMILES notation for 2-piperazin-1-yl-1H-1,3-diazepine?
The canonical SMILES for 2-piperazin-1-yl-1H-1,3-diazepine is C1=CN=C(N2CCNCC2)NC=C1.
What is the InChIKey of 2-piperazin-1-yl-1H-1,3-diazepine?
The InChIKey is NQWLLGPMDHJMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4/c1-2-4-12-9(11-3-1)13-7-5-10-6-8-13/h1-4,10H,5-8H2,(H,11,12).
What are the key properties of 2-piperazin-1-yl-1H-1,3-diazepine?
2-piperazin-1-yl-1H-1,3-diazepine has a molecular weight of 178.24 g/mol, XLogP of -0.12, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperazin-1-yl-1H-1,3-diazepine is sourced from PubChem (CID 69037173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).