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

C16H33N3 — CID 171557270

IUPACethane;3-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-3H-azepine
SMILESCC.CC.CN1CCN(CC2C=NC=CCC2)CC1
InChIInChI=1S/C12H21N3.2C2H6/c1-14-6-8-15(9-7-14)11-12-4-2-3-5-13-10-12;2*1-2/h3,5,10,12H,2,4,6-9,11H2,1H3;2*1-2H3
InChIKeyRZFLJHMTPNMGHE-UHFFFAOYSA-N
MW267.46 g/mol
LogP3.28
Rot. Bonds2

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

ethane;3-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-3H-azepine (PubChem CID 171557270) has the molecular formula C16H33N3 and a molecular weight of 267.46 g/mol. Its IUPAC name is ethane;3-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-3H-azepine.

Molecular Properties

Compound Nameethane;3-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-3H-azepine
PubChem CID171557270
Molecular FormulaC16H33N3
Molecular Weight267.46 g/mol
Exact Mass267.27
IUPAC Nameethane;3-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-3H-azepine
SMILESCC.CC.CN1CCN(CC2C=NC=CCC2)CC1
InChIInChI=1S/C12H21N3.2C2H6/c1-14-6-8-15(9-7-14)11-12-4-2-3-5-13-10-12;2*1-2/h3,5,10,12H,2,4,6-9,11H2,1H3;2*1-2H3
InChIKeyRZFLJHMTPNMGHE-UHFFFAOYSA-N
XLogP3.28
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.46
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;3-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-3H-azepine?
The IUPAC name of ethane;3-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-3H-azepine (CID 171557270) is ethane;3-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-3H-azepine.
What is the SMILES notation for ethane;3-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-3H-azepine?
The canonical SMILES for ethane;3-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-3H-azepine is CC.CC.CN1CCN(CC2C=NC=CCC2)CC1.
What is the InChIKey of ethane;3-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-3H-azepine?
The InChIKey is RZFLJHMTPNMGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3.2C2H6/c1-14-6-8-15(9-7-14)11-12-4-2-3-5-13-10-12;2*1-2/h3,5,10,12H,2,4,6-9,11H2,1H3;2*1-2H3.
What are the key properties of ethane;3-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-3H-azepine?
ethane;3-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-3H-azepine has a molecular weight of 267.46 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-3H-azepine is sourced from PubChem (CID 171557270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).