5-(4-methylpiperazin-1-yl)-2H-azepine

C11H17N3 — CID 143306003

IUPAC5-(4-methylpiperazin-1-yl)-2H-azepine
SMILESCN1CCN(C2=CC=NCC=C2)CC1
InChIInChI=1S/C11H17N3/c1-13-7-9-14(10-8-13)11-3-2-5-12-6-4-11/h2-4,6H,5,7-10H2,1H3
InChIKeyBGEFWCJCHLYZIG-UHFFFAOYSA-N
MW191.28 g/mol
LogP0.76
Rot. Bonds1

About 5-(4-methylpiperazin-1-yl)-2H-azepine

5-(4-methylpiperazin-1-yl)-2H-azepine (PubChem CID 143306003) has the molecular formula C11H17N3 and a molecular weight of 191.28 g/mol. Its IUPAC name is 5-(4-methylpiperazin-1-yl)-2H-azepine.

Molecular Properties

Compound Name5-(4-methylpiperazin-1-yl)-2H-azepine
PubChem CID143306003
Molecular FormulaC11H17N3
Molecular Weight191.28 g/mol
Exact Mass191.14
IUPAC Name5-(4-methylpiperazin-1-yl)-2H-azepine
SMILESCN1CCN(C2=CC=NCC=C2)CC1
InChIInChI=1S/C11H17N3/c1-13-7-9-14(10-8-13)11-3-2-5-12-6-4-11/h2-4,6H,5,7-10H2,1H3
InChIKeyBGEFWCJCHLYZIG-UHFFFAOYSA-N
XLogP0.76
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-(4-methylpiperazin-1-yl)-2H-azepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E,4Z)-N,N-dimethyl-1-methyliminohexa-2,4-dien-3-amine
CID 89531254
(NE)-N-[(2Z,4E)-5-(4-methylpiperazin-1-yl)hexa-2,4-dienylidene]hydroxylamine
CID 89546153
(2E)-N-methyl-3-piperazin-1-ylpenta-2,4-dien-1-imine
CID 117943486
(2Z)-N-[2-(4-methylpiperazin-1-yl)ethyl]penta-2,4-dien-1-imine
CID 129043221
N-[(2Z,4E)-6-piperazin-1-ylhexa-2,4-dien-2-yl]ethanimine
CID 134406298
(2Z)-2-(ethylideneamino)-N-(2-piperazin-1-ylethyl)penta-2,4-dien-1-amine
CID 142137280
methane;(2E)-3-piperazin-1-ylpenta-2,4-dien-1-imine
CID 142175146
ethane;2-(4-methylpiperazin-1-yl)-2H-azepine
CID 143001906
(E)-N-methyl-3-(4-methylpiperazin-1-yl)but-2-en-1-imine
CID 143210270
N-[(2Z)-1-(2,4-dimethylpiperazin-1-yl)penta-2,4-dien-2-yl]ethanimine;ethane
CID 144144971
(2Z)-2-(ethylideneamino)-N,N-dimethylpenta-2,4-dien-1-amine
CID 146647187
(2E)-N-methyl-2-(4-methylpiperazin-1-yl)penta-2,4-dien-1-imine
CID 155108552

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylpiperazin-1-yl)-2H-azepine?
The IUPAC name of 5-(4-methylpiperazin-1-yl)-2H-azepine (CID 143306003) is 5-(4-methylpiperazin-1-yl)-2H-azepine.
What is the SMILES notation for 5-(4-methylpiperazin-1-yl)-2H-azepine?
The canonical SMILES for 5-(4-methylpiperazin-1-yl)-2H-azepine is CN1CCN(C2=CC=NCC=C2)CC1.
What is the InChIKey of 5-(4-methylpiperazin-1-yl)-2H-azepine?
The InChIKey is BGEFWCJCHLYZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3/c1-13-7-9-14(10-8-13)11-3-2-5-12-6-4-11/h2-4,6H,5,7-10H2,1H3.
What are the key properties of 5-(4-methylpiperazin-1-yl)-2H-azepine?
5-(4-methylpiperazin-1-yl)-2H-azepine has a molecular weight of 191.28 g/mol, XLogP of 0.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylpiperazin-1-yl)-2H-azepine is sourced from PubChem (CID 143306003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).