ethane;4-methylidene-2-(4-methylpiperazin-1-yl)-3,5-dihydroazepine

C14H25N3 — CID 142128682

IUPACethane;4-methylidene-2-(4-methylpiperazin-1-yl)-3,5-dihydroazepine
SMILESC=C1CC=CN=C(N2CCN(C)CC2)C1.CC
InChIInChI=1S/C12H19N3.C2H6/c1-11-4-3-5-13-12(10-11)15-8-6-14(2)7-9-15;1-2/h3,5H,1,4,6-10H2,2H3;1-2H3
InChIKeyWPSDJMLQIBJXIM-UHFFFAOYSA-N
MW235.37 g/mol
LogP2.52
Rot. Bonds

About ethane;4-methylidene-2-(4-methylpiperazin-1-yl)-3,5-dihydroazepine

ethane;4-methylidene-2-(4-methylpiperazin-1-yl)-3,5-dihydroazepine (PubChem CID 142128682) has the molecular formula C14H25N3 and a molecular weight of 235.37 g/mol. Its IUPAC name is ethane;4-methylidene-2-(4-methylpiperazin-1-yl)-3,5-dihydroazepine.

Molecular Properties

Compound Nameethane;4-methylidene-2-(4-methylpiperazin-1-yl)-3,5-dihydroazepine
PubChem CID142128682
Molecular FormulaC14H25N3
Molecular Weight235.37 g/mol
Exact Mass235.20
IUPAC Nameethane;4-methylidene-2-(4-methylpiperazin-1-yl)-3,5-dihydroazepine
SMILESC=C1CC=CN=C(N2CCN(C)CC2)C1.CC
InChIInChI=1S/C12H19N3.C2H6/c1-11-4-3-5-13-12(10-11)15-8-6-14(2)7-9-15;1-2/h3,5H,1,4,6-10H2,2H3;1-2H3
InChIKeyWPSDJMLQIBJXIM-UHFFFAOYSA-N
XLogP2.52
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-Dihydropyridin-2-yl)-4-methylpiperazine
CID 57261291
1-methyl-4-(4-methyl-3H-pyrrol-2-yl)piperazine
CID 60002151
5-methyl-N,N-dipropyl-3,4-dihydropyridin-2-amine
CID 89192335
5-Methyl-2-(4-methylpiperazin-1-yl)-3,4-dihydroazocine
CID 91415042
2-methyl-N-[(1E)-2-methylbuta-1,3-dienyl]-1-(4-methylpiperazin-1-yl)butan-1-imine
CID 135234672
N-methyl-1-[(E)-3-methylbut-1-enyl]piperidin-2-imine
CID 137413297
(6Z,8Z)-2-(4-methylpiperazin-1-yl)-4,5-dihydro-3H-azonine
CID 142128671
1-(3,4-Dihydropyridin-2-yl)-4-methylpiperazine;ethane
CID 143703282
ethane;1-ethenyl-N,5-dimethyl-3,4-dihydropyridin-2-imine;propane
CID 144550349
1-(3,4-Dihydropyridin-2-yl)-4-propan-2-ylpiperazine
CID 144662390
1-(4-ethenylpiperazin-1-yl)-N,3-dimethyl-2-methylidenepentan-1-imine
CID 155207248
N-ethyl-N-pentyl-3,4-dihydropyridin-2-amine
CID 163998141

Frequently Asked Questions

What is the IUPAC name of ethane;4-methylidene-2-(4-methylpiperazin-1-yl)-3,5-dihydroazepine?
The IUPAC name of ethane;4-methylidene-2-(4-methylpiperazin-1-yl)-3,5-dihydroazepine (CID 142128682) is ethane;4-methylidene-2-(4-methylpiperazin-1-yl)-3,5-dihydroazepine.
What is the SMILES notation for ethane;4-methylidene-2-(4-methylpiperazin-1-yl)-3,5-dihydroazepine?
The canonical SMILES for ethane;4-methylidene-2-(4-methylpiperazin-1-yl)-3,5-dihydroazepine is C=C1CC=CN=C(N2CCN(C)CC2)C1.CC.
What is the InChIKey of ethane;4-methylidene-2-(4-methylpiperazin-1-yl)-3,5-dihydroazepine?
The InChIKey is WPSDJMLQIBJXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3.C2H6/c1-11-4-3-5-13-12(10-11)15-8-6-14(2)7-9-15;1-2/h3,5H,1,4,6-10H2,2H3;1-2H3.
What are the key properties of ethane;4-methylidene-2-(4-methylpiperazin-1-yl)-3,5-dihydroazepine?
ethane;4-methylidene-2-(4-methylpiperazin-1-yl)-3,5-dihydroazepine has a molecular weight of 235.37 g/mol, XLogP of 2.52, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methylidene-2-(4-methylpiperazin-1-yl)-3,5-dihydroazepine is sourced from PubChem (CID 142128682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).