ethane;2-(4-methylpiperazin-1-yl)-2H-azepine

C15H29N3 — CID 143001906

IUPACethane;2-(4-methylpiperazin-1-yl)-2H-azepine
SMILESCC.CC.CN1CCN(C2C=CC=CC=N2)CC1
InChIInChI=1S/C11H17N3.2C2H6/c1-13-7-9-14(10-8-13)11-5-3-2-4-6-12-11;2*1-2/h2-6,11H,7-10H2,1H3;2*1-2H3
InChIKeyVANFMDHMGOFXSS-UHFFFAOYSA-N
MW251.42 g/mol
LogP2.81
Rot. Bonds1

About ethane;2-(4-methylpiperazin-1-yl)-2H-azepine

ethane;2-(4-methylpiperazin-1-yl)-2H-azepine (PubChem CID 143001906) has the molecular formula C15H29N3 and a molecular weight of 251.42 g/mol. Its IUPAC name is ethane;2-(4-methylpiperazin-1-yl)-2H-azepine.

Molecular Properties

Compound Nameethane;2-(4-methylpiperazin-1-yl)-2H-azepine
PubChem CID143001906
Molecular FormulaC15H29N3
Molecular Weight251.42 g/mol
Exact Mass251.24
IUPAC Nameethane;2-(4-methylpiperazin-1-yl)-2H-azepine
SMILESCC.CC.CN1CCN(C2C=CC=CC=N2)CC1
InChIInChI=1S/C11H17N3.2C2H6/c1-13-7-9-14(10-8-13)11-5-3-2-4-6-12-11;2*1-2/h2-6,11H,7-10H2,1H3;2*1-2H3
InChIKeyVANFMDHMGOFXSS-UHFFFAOYSA-N
XLogP2.81
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.42
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-methylpiperazin-1-yl)ethenyl]prop-2-en-1-imine
CID 68309739
(Z)-N-[1-(4-methylpiperazin-1-yl)ethenyl]prop-2-en-1-imine
CID 88931237
(2Z)-N-[2-(4-methylpiperazin-1-yl)ethyl]penta-2,4-dien-1-imine
CID 129043221
2-(4-methylpiperazin-1-yl)-4H-1,3-diazepine
CID 142128668
5-(4-methylpiperazin-1-yl)-2H-azepine
CID 143306003
(2Z)-N-[(3-methyl-4-propan-2-ylpiperazin-1-yl)methyl]penta-2,4-dien-1-imine
CID 173695351
N-[(1Z)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]ethanimine
CID 174037802
2-(4-methylpiperazin-1-yl)-2H-azepine
CID 143001907

Frequently Asked Questions

What is the IUPAC name of ethane;2-(4-methylpiperazin-1-yl)-2H-azepine?
The IUPAC name of ethane;2-(4-methylpiperazin-1-yl)-2H-azepine (CID 143001906) is ethane;2-(4-methylpiperazin-1-yl)-2H-azepine.
What is the SMILES notation for ethane;2-(4-methylpiperazin-1-yl)-2H-azepine?
The canonical SMILES for ethane;2-(4-methylpiperazin-1-yl)-2H-azepine is CC.CC.CN1CCN(C2C=CC=CC=N2)CC1.
What is the InChIKey of ethane;2-(4-methylpiperazin-1-yl)-2H-azepine?
The InChIKey is VANFMDHMGOFXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3.2C2H6/c1-13-7-9-14(10-8-13)11-5-3-2-4-6-12-11;2*1-2/h2-6,11H,7-10H2,1H3;2*1-2H3.
What are the key properties of ethane;2-(4-methylpiperazin-1-yl)-2H-azepine?
ethane;2-(4-methylpiperazin-1-yl)-2H-azepine has a molecular weight of 251.42 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(4-methylpiperazin-1-yl)-2H-azepine is sourced from PubChem (CID 143001906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).