2-piperazin-1-yl-3H-azepine

C10H15N3 — CID 57155137

IUPAC2-piperazin-1-yl-3H-azepine
SMILESC1=CCC(N2CCNCC2)=NC=C1
InChIInChI=1S/C10H15N3/c1-2-4-10(12-5-3-1)13-8-6-11-7-9-13/h1-3,5,11H,4,6-9H2
InChIKeyJTEYNFKPMQOROP-UHFFFAOYSA-N
MW177.25 g/mol
LogP0.76
Rot. Bonds

About 2-piperazin-1-yl-3H-azepine

2-piperazin-1-yl-3H-azepine (PubChem CID 57155137) has the molecular formula C10H15N3 and a molecular weight of 177.25 g/mol. Its IUPAC name is 2-piperazin-1-yl-3H-azepine.

Molecular Properties

Compound Name2-piperazin-1-yl-3H-azepine
PubChem CID57155137
Molecular FormulaC10H15N3
Molecular Weight177.25 g/mol
Exact Mass177.13
IUPAC Name2-piperazin-1-yl-3H-azepine
SMILESC1=CCC(N2CCNCC2)=NC=C1
InChIInChI=1S/C10H15N3/c1-2-4-10(12-5-3-1)13-8-6-11-7-9-13/h1-3,5,11H,4,6-9H2
InChIKeyJTEYNFKPMQOROP-UHFFFAOYSA-N
XLogP0.76
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-piperazin-1-yl-4H-azepine
CID 54476477
3-methyl-2-piperazin-1-yl-3H-azepine
CID 56612312
1-(3,4-Dihydropyridin-2-yl)piperazine
CID 68152821
2-(4-methylpiperazin-1-yl)-3H-azepine
CID 90851137
2-(1,3-diazinan-1-yl)-3H-azepine
CID 91092533
2-(3-Methylpiperazin-1-yl)-3,4-dihydroazocine
CID 123782633
2-(4,5-dihydro-1H-imidazol-2-yl)-1,2-dihydropyridine
CID 129304100
6-ethyl-2-piperazin-1-yl-3H-azepine
CID 132001988
2-(3-methylpiperazin-1-yl)-3H-azepine
CID 142940907
(5Z,7Z)-7-methyl-2-piperazin-1-yl-3,4-dihydroazocine
CID 142941226
6-methyl-2-piperazin-1-yl-3H-azepine
CID 142941257
1-N-ethyl-2-N-methyl-1-N-(5-methyl-3H-azepin-2-yl)propane-1,2-diamine
CID 142941284

Frequently Asked Questions

What is the IUPAC name of 2-piperazin-1-yl-3H-azepine?
The IUPAC name of 2-piperazin-1-yl-3H-azepine (CID 57155137) is 2-piperazin-1-yl-3H-azepine.
What is the SMILES notation for 2-piperazin-1-yl-3H-azepine?
The canonical SMILES for 2-piperazin-1-yl-3H-azepine is C1=CCC(N2CCNCC2)=NC=C1.
What is the InChIKey of 2-piperazin-1-yl-3H-azepine?
The InChIKey is JTEYNFKPMQOROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3/c1-2-4-10(12-5-3-1)13-8-6-11-7-9-13/h1-3,5,11H,4,6-9H2.
What are the key properties of 2-piperazin-1-yl-3H-azepine?
2-piperazin-1-yl-3H-azepine has a molecular weight of 177.25 g/mol, XLogP of 0.76, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperazin-1-yl-3H-azepine is sourced from PubChem (CID 57155137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).