2-(4-methylpiperazin-1-yl)-2,3,4,5-tetrahydro-1H-azepine

C11H21N3 — CID 67804771

IUPAC2-(4-methylpiperazin-1-yl)-2,3,4,5-tetrahydro-1H-azepine
SMILESCN1CCN(C2CCCC=CN2)CC1
InChIInChI=1S/C11H21N3/c1-13-7-9-14(10-8-13)11-5-3-2-4-6-12-11/h4,6,11-12H,2-3,5,7-10H2,1H3
InChIKeyYXGWMNKPRPSEMS-UHFFFAOYSA-N
MW195.31 g/mol
LogP0.85
Rot. Bonds1

About 2-(4-methylpiperazin-1-yl)-2,3,4,5-tetrahydro-1H-azepine

2-(4-methylpiperazin-1-yl)-2,3,4,5-tetrahydro-1H-azepine (PubChem CID 67804771) has the molecular formula C11H21N3 and a molecular weight of 195.31 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-2,3,4,5-tetrahydro-1H-azepine.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-2,3,4,5-tetrahydro-1H-azepine
PubChem CID67804771
Molecular FormulaC11H21N3
Molecular Weight195.31 g/mol
Exact Mass195.17
IUPAC Name2-(4-methylpiperazin-1-yl)-2,3,4,5-tetrahydro-1H-azepine
SMILESCN1CCN(C2CCCC=CN2)CC1
InChIInChI=1S/C11H21N3/c1-13-7-9-14(10-8-13)11-5-3-2-4-6-12-11/h4,6,11-12H,2-3,5,7-10H2,1H3
InChIKeyYXGWMNKPRPSEMS-UHFFFAOYSA-N
XLogP0.85
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-2,3,4,5-tetrahydro-1H-azepine?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-2,3,4,5-tetrahydro-1H-azepine (CID 67804771) is 2-(4-methylpiperazin-1-yl)-2,3,4,5-tetrahydro-1H-azepine.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-2,3,4,5-tetrahydro-1H-azepine?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-2,3,4,5-tetrahydro-1H-azepine is CN1CCN(C2CCCC=CN2)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-2,3,4,5-tetrahydro-1H-azepine?
The InChIKey is YXGWMNKPRPSEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3/c1-13-7-9-14(10-8-13)11-5-3-2-4-6-12-11/h4,6,11-12H,2-3,5,7-10H2,1H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)-2,3,4,5-tetrahydro-1H-azepine?
2-(4-methylpiperazin-1-yl)-2,3,4,5-tetrahydro-1H-azepine has a molecular weight of 195.31 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-2,3,4,5-tetrahydro-1H-azepine is sourced from PubChem (CID 67804771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).