7-[(4-methylpiperazin-1-yl)methyl]-4H-azepine

C12H19N3 — CID 142101492

IUPAC7-[(4-methylpiperazin-1-yl)methyl]-4H-azepine
SMILESCN1CCN(CC2=NC=CCC=C2)CC1
InChIInChI=1S/C12H19N3/c1-14-7-9-15(10-8-14)11-12-5-3-2-4-6-13-12/h3-6H,2,7-11H2,1H3
InChIKeyPQMJIKXSWFWENI-UHFFFAOYSA-N
MW205.31 g/mol
LogP1.15
Rot. Bonds2

About 7-[(4-methylpiperazin-1-yl)methyl]-4H-azepine

7-[(4-methylpiperazin-1-yl)methyl]-4H-azepine (PubChem CID 142101492) has the molecular formula C12H19N3 and a molecular weight of 205.31 g/mol. Its IUPAC name is 7-[(4-methylpiperazin-1-yl)methyl]-4H-azepine.

Molecular Properties

Compound Name7-[(4-methylpiperazin-1-yl)methyl]-4H-azepine
PubChem CID142101492
Molecular FormulaC12H19N3
Molecular Weight205.31 g/mol
Exact Mass205.16
IUPAC Name7-[(4-methylpiperazin-1-yl)methyl]-4H-azepine
SMILESCN1CCN(CC2=NC=CCC=C2)CC1
InChIInChI=1S/C12H19N3/c1-14-7-9-15(10-8-14)11-12-5-3-2-4-6-13-12/h3-6H,2,7-11H2,1H3
InChIKeyPQMJIKXSWFWENI-UHFFFAOYSA-N
XLogP1.15
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.31
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-methylpiperazin-1-yl)methyl]-4H-azepine?
The IUPAC name of 7-[(4-methylpiperazin-1-yl)methyl]-4H-azepine (CID 142101492) is 7-[(4-methylpiperazin-1-yl)methyl]-4H-azepine.
What is the SMILES notation for 7-[(4-methylpiperazin-1-yl)methyl]-4H-azepine?
The canonical SMILES for 7-[(4-methylpiperazin-1-yl)methyl]-4H-azepine is CN1CCN(CC2=NC=CCC=C2)CC1.
What is the InChIKey of 7-[(4-methylpiperazin-1-yl)methyl]-4H-azepine?
The InChIKey is PQMJIKXSWFWENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3/c1-14-7-9-15(10-8-14)11-12-5-3-2-4-6-13-12/h3-6H,2,7-11H2,1H3.
What are the key properties of 7-[(4-methylpiperazin-1-yl)methyl]-4H-azepine?
7-[(4-methylpiperazin-1-yl)methyl]-4H-azepine has a molecular weight of 205.31 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-methylpiperazin-1-yl)methyl]-4H-azepine is sourced from PubChem (CID 142101492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).