3-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-3H-azepine

C12H21N3 — CID 171557271

IUPAC3-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-3H-azepine
SMILESCN1CCN(CC2C=NC=CCC2)CC1
InChIInChI=1S/C12H21N3/c1-14-6-8-15(9-7-14)11-12-4-2-3-5-13-10-12/h3,5,10,12H,2,4,6-9,11H2,1H3
InChIKeyMUAVFXWLVMPKIK-UHFFFAOYSA-N
MW207.32 g/mol
LogP1.23
Rot. Bonds2

About 3-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-3H-azepine

3-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-3H-azepine (PubChem CID 171557271) has the molecular formula C12H21N3 and a molecular weight of 207.32 g/mol. Its IUPAC name is 3-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-3H-azepine.

Molecular Properties

Compound Name3-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-3H-azepine
PubChem CID171557271
Molecular FormulaC12H21N3
Molecular Weight207.32 g/mol
Exact Mass207.17
IUPAC Name3-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-3H-azepine
SMILESCN1CCN(CC2C=NC=CCC2)CC1
InChIInChI=1S/C12H21N3/c1-14-6-8-15(9-7-14)11-12-4-2-3-5-13-10-12/h3,5,10,12H,2,4,6-9,11H2,1H3
InChIKeyMUAVFXWLVMPKIK-UHFFFAOYSA-N
XLogP1.23
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-3H-azepine?
The IUPAC name of 3-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-3H-azepine (CID 171557271) is 3-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-3H-azepine.
What is the SMILES notation for 3-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-3H-azepine?
The canonical SMILES for 3-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-3H-azepine is CN1CCN(CC2C=NC=CCC2)CC1.
What is the InChIKey of 3-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-3H-azepine?
The InChIKey is MUAVFXWLVMPKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3/c1-14-6-8-15(9-7-14)11-12-4-2-3-5-13-10-12/h3,5,10,12H,2,4,6-9,11H2,1H3.
What are the key properties of 3-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-3H-azepine?
3-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-3H-azepine has a molecular weight of 207.32 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-3H-azepine is sourced from PubChem (CID 171557271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).