ethane;2-methyl-6-piperazin-1-yl-4H-azepine

C13H23N3 — CID 145197641

IUPACethane;2-methyl-6-piperazin-1-yl-4H-azepine
SMILESCC.CC1=CCC=C(N2CCNCC2)C=N1
InChIInChI=1S/C11H17N3.C2H6/c1-10-3-2-4-11(9-13-10)14-7-5-12-6-8-14;1-2/h3-4,9,12H,2,5-8H2,1H3;1-2H3
InChIKeyMPZACKITUAMOJZ-UHFFFAOYSA-N
MW221.35 g/mol
LogP2.18
Rot. Bonds1

About ethane;2-methyl-6-piperazin-1-yl-4H-azepine

ethane;2-methyl-6-piperazin-1-yl-4H-azepine (PubChem CID 145197641) has the molecular formula C13H23N3 and a molecular weight of 221.35 g/mol. Its IUPAC name is ethane;2-methyl-6-piperazin-1-yl-4H-azepine.

Molecular Properties

Compound Nameethane;2-methyl-6-piperazin-1-yl-4H-azepine
PubChem CID145197641
Molecular FormulaC13H23N3
Molecular Weight221.35 g/mol
Exact Mass221.19
IUPAC Nameethane;2-methyl-6-piperazin-1-yl-4H-azepine
SMILESCC.CC1=CCC=C(N2CCNCC2)C=N1
InChIInChI=1S/C11H17N3.C2H6/c1-10-3-2-4-11(9-13-10)14-7-5-12-6-8-14;1-2/h3-4,9,12H,2,5-8H2,1H3;1-2H3
InChIKeyMPZACKITUAMOJZ-UHFFFAOYSA-N
XLogP2.18
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-4-fluoro-N-[(Z)-1-piperazin-1-ylprop-1-en-2-yl]pent-3-en-2-imine
CID 123842165
5-(4-Ethylpiperazin-1-yl)-2,3-dihydropyridin-2-amine
CID 70889952
1-(2,3-Dihydropyridin-5-yl)piperazine
CID 123318948
2-Piperazin-1-ylbut-2-en-1-imine
CID 123781310
(Z)-N-[(E)-1-(2-methylpiperazin-1-yl)prop-1-en-2-yl]pent-2-en-1-imine
CID 123800549
N-ethyl-2-piperazin-1-ylbut-2-en-1-imine
CID 124033166
6-(4-ethylpiperazin-1-yl)-4H-azepin-2-amine
CID 134355345
(E)-N-[(Z)-but-2-en-2-yl]-2-piperazin-1-ylbut-2-en-1-imine
CID 134405853
2-iodo-4-methyl-6-piperazin-1-yl-3,4-dihydro-2H-azepine
CID 134405977
(E)-N-[(Z)-but-2-en-2-yl]-3-piperazin-1-ylpent-3-en-1-imine
CID 134406002
7-methyl-4-piperazin-1-yl-3H-azepine
CID 134406025
N'-[(E)-5-[(Z)-but-2-en-2-yl]iminopent-2-en-3-yl]-N,N'-diethylethane-1,2-diamine
CID 134406029

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-6-piperazin-1-yl-4H-azepine?
The IUPAC name of ethane;2-methyl-6-piperazin-1-yl-4H-azepine (CID 145197641) is ethane;2-methyl-6-piperazin-1-yl-4H-azepine.
What is the SMILES notation for ethane;2-methyl-6-piperazin-1-yl-4H-azepine?
The canonical SMILES for ethane;2-methyl-6-piperazin-1-yl-4H-azepine is CC.CC1=CCC=C(N2CCNCC2)C=N1.
What is the InChIKey of ethane;2-methyl-6-piperazin-1-yl-4H-azepine?
The InChIKey is MPZACKITUAMOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3.C2H6/c1-10-3-2-4-11(9-13-10)14-7-5-12-6-8-14;1-2/h3-4,9,12H,2,5-8H2,1H3;1-2H3.
What are the key properties of ethane;2-methyl-6-piperazin-1-yl-4H-azepine?
ethane;2-methyl-6-piperazin-1-yl-4H-azepine has a molecular weight of 221.35 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-6-piperazin-1-yl-4H-azepine is sourced from PubChem (CID 145197641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).