7-(3,5-dimethylpiperazin-1-yl)-3H-azepine;ethane

C14H25N3 — CID 156866547

IUPAC7-(3,5-dimethylpiperazin-1-yl)-3H-azepine;ethane
SMILESCC.CC1CN(C2=CC=CCC=N2)CC(C)N1
InChIInChI=1S/C12H19N3.C2H6/c1-10-8-15(9-11(2)14-10)12-6-4-3-5-7-13-12;1-2/h3-4,6-7,10-11,14H,5,8-9H2,1-2H3;1-2H3
InChIKeyDHVQJVQXEFJGFI-UHFFFAOYSA-N
MW235.38 g/mol
LogP2.57
Rot. Bonds1

About 7-(3,5-dimethylpiperazin-1-yl)-3H-azepine;ethane

7-(3,5-dimethylpiperazin-1-yl)-3H-azepine;ethane (PubChem CID 156866547) has the molecular formula C14H25N3 and a molecular weight of 235.38 g/mol. Its IUPAC name is 7-(3,5-dimethylpiperazin-1-yl)-3H-azepine;ethane.

Molecular Properties

Compound Name7-(3,5-dimethylpiperazin-1-yl)-3H-azepine;ethane
PubChem CID156866547
Molecular FormulaC14H25N3
Molecular Weight235.38 g/mol
Exact Mass235.20
IUPAC Name7-(3,5-dimethylpiperazin-1-yl)-3H-azepine;ethane
SMILESCC.CC1CN(C2=CC=CCC=N2)CC(C)N1
InChIInChI=1S/C12H19N3.C2H6/c1-10-8-15(9-11(2)14-10)12-6-4-3-5-7-13-12;1-2/h3-4,6-7,10-11,14H,5,8-9H2,1-2H3;1-2H3
InChIKeyDHVQJVQXEFJGFI-UHFFFAOYSA-N
XLogP2.57
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.38
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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
2-methyl-6-piperazin-1-yl-2H-azepine
CID 134406061
ethane;(Z)-N-[(1Z,3Z)-1-piperazin-1-ylpenta-1,3-dienyl]ethanimine
CID 143872817
ethane;7-piperazin-1-yl-3H-azepine
CID 156866991
N-[(1Z,3Z)-1-piperazin-1-ylpenta-1,3-dienyl]ethanimine
CID 173748576
N'-ethyl-N'-(3-methyl-3H-azepin-7-yl)ethane-1,2-diamine
CID 178001677
(Z)-N-[(1Z,3Z)-1-piperazin-1-ylpenta-1,3-dienyl]ethanimine
CID 134345178
3-piperazin-1-ylsulfanyl-N-[[(Z)-propylideneamino]methyl]cyclohepta-1,3,5-trien-1-amine
CID 143457264
7-(3,5-dimethylpiperazin-1-yl)-3H-azepine
CID 156866548
7-piperazin-1-yl-3H-azepine
CID 156866992

Frequently Asked Questions

What is the IUPAC name of 7-(3,5-dimethylpiperazin-1-yl)-3H-azepine;ethane?
The IUPAC name of 7-(3,5-dimethylpiperazin-1-yl)-3H-azepine;ethane (CID 156866547) is 7-(3,5-dimethylpiperazin-1-yl)-3H-azepine;ethane.
What is the SMILES notation for 7-(3,5-dimethylpiperazin-1-yl)-3H-azepine;ethane?
The canonical SMILES for 7-(3,5-dimethylpiperazin-1-yl)-3H-azepine;ethane is CC.CC1CN(C2=CC=CCC=N2)CC(C)N1.
What is the InChIKey of 7-(3,5-dimethylpiperazin-1-yl)-3H-azepine;ethane?
The InChIKey is DHVQJVQXEFJGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3.C2H6/c1-10-8-15(9-11(2)14-10)12-6-4-3-5-7-13-12;1-2/h3-4,6-7,10-11,14H,5,8-9H2,1-2H3;1-2H3.
What are the key properties of 7-(3,5-dimethylpiperazin-1-yl)-3H-azepine;ethane?
7-(3,5-dimethylpiperazin-1-yl)-3H-azepine;ethane has a molecular weight of 235.38 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-dimethylpiperazin-1-yl)-3H-azepine;ethane is sourced from PubChem (CID 156866547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).