4-piperazin-1-yl-7-propan-2-yl-2H-azepine

C13H21N3 — CID 155471327

IUPAC4-piperazin-1-yl-7-propan-2-yl-2H-azepine
SMILESCC(C)C1=NCC=C(N2CCNCC2)C=C1
InChIInChI=1S/C13H21N3/c1-11(2)13-4-3-12(5-6-15-13)16-9-7-14-8-10-16/h3-5,11,14H,6-10H2,1-2H3
InChIKeySFKBFGXOOSNYRM-UHFFFAOYSA-N
MW219.33 g/mol
LogP1.44
Rot. Bonds2

About 4-piperazin-1-yl-7-propan-2-yl-2H-azepine

4-piperazin-1-yl-7-propan-2-yl-2H-azepine (PubChem CID 155471327) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is 4-piperazin-1-yl-7-propan-2-yl-2H-azepine.

Molecular Properties

Compound Name4-piperazin-1-yl-7-propan-2-yl-2H-azepine
PubChem CID155471327
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Name4-piperazin-1-yl-7-propan-2-yl-2H-azepine
SMILESCC(C)C1=NCC=C(N2CCNCC2)C=C1
InChIInChI=1S/C13H21N3/c1-11(2)13-4-3-12(5-6-15-13)16-9-7-14-8-10-16/h3-5,11,14H,6-10H2,1-2H3
InChIKeySFKBFGXOOSNYRM-UHFFFAOYSA-N
XLogP1.44
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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(4Z)-6-(4-methylpiperazin-1-yl)hepta-4,6-dien-3-imine
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Frequently Asked Questions

What is the IUPAC name of 4-piperazin-1-yl-7-propan-2-yl-2H-azepine?
The IUPAC name of 4-piperazin-1-yl-7-propan-2-yl-2H-azepine (CID 155471327) is 4-piperazin-1-yl-7-propan-2-yl-2H-azepine.
What is the SMILES notation for 4-piperazin-1-yl-7-propan-2-yl-2H-azepine?
The canonical SMILES for 4-piperazin-1-yl-7-propan-2-yl-2H-azepine is CC(C)C1=NCC=C(N2CCNCC2)C=C1.
What is the InChIKey of 4-piperazin-1-yl-7-propan-2-yl-2H-azepine?
The InChIKey is SFKBFGXOOSNYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3/c1-11(2)13-4-3-12(5-6-15-13)16-9-7-14-8-10-16/h3-5,11,14H,6-10H2,1-2H3.
What are the key properties of 4-piperazin-1-yl-7-propan-2-yl-2H-azepine?
4-piperazin-1-yl-7-propan-2-yl-2H-azepine has a molecular weight of 219.33 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-piperazin-1-yl-7-propan-2-yl-2H-azepine is sourced from PubChem (CID 155471327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).