(E)-1-(1,3-benzodioxol-5-yl)-N-(4-methylpiperazin-1-yl)methanimine

C13H17N3O2 — CID 6894202

IUPAC(E)-1-(1,3-benzodioxol-5-yl)-N-(4-methylpiperazin-1-yl)methanimine
SMILESCN1CCN(/N=C/c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C13H17N3O2/c1-15-4-6-16(7-5-15)14-9-11-2-3-12-13(8-11)18-10-17-12/h2-3,8-9H,4-7,10H2,1H3/b14-9+
InChIKeyFPEPXPHYMKIFAT-NTEUORMPSA-N
MW247.30 g/mol
LogP1.00
Rot. Bonds2

About (E)-1-(1,3-benzodioxol-5-yl)-N-(4-methylpiperazin-1-yl)methanimine

(E)-1-(1,3-benzodioxol-5-yl)-N-(4-methylpiperazin-1-yl)methanimine (PubChem CID 6894202) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is (E)-1-(1,3-benzodioxol-5-yl)-N-(4-methylpiperazin-1-yl)methanimine.

Molecular Properties

Compound Name(E)-1-(1,3-benzodioxol-5-yl)-N-(4-methylpiperazin-1-yl)methanimine
PubChem CID6894202
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name(E)-1-(1,3-benzodioxol-5-yl)-N-(4-methylpiperazin-1-yl)methanimine
SMILESCN1CCN(/N=C/c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C13H17N3O2/c1-15-4-6-16(7-5-15)14-9-11-2-3-12-13(8-11)18-10-17-12/h2-3,8-9H,4-7,10H2,1H3/b14-9+
InChIKeyFPEPXPHYMKIFAT-NTEUORMPSA-N
XLogP1.00
TPSA37.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (E)-1-(1,3-benzodioxol-5-yl)-N-(4-methylpiperazin-1-yl)methanimine 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

1-(1,3-benzodioxol-5-yl)-N-piperidin-1-ylmethanimine
CID 714703
(Z)-1-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-methylpiperazin-1-yl)methanimine
CID 9058519
4-[(4-methylpiperazin-1-yl)iminomethyl]benzonitrile
CID 2343693
4-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5349519
(1R,2S,6S,7R)-4-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 23307017
(3aR,4S,7S,7aR)-2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 98367211
(3Z,5Z)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-methylpiperidin-4-one
CID 17368284
1-N',2-N'-bis[(E)-1,3-benzodioxol-5-ylmethylideneamino]ethanediimidamide
CID 98572403
(E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-ethyl-4-methyl-1,3-thiazol-2-imine;hydrochloride
CID 45356300
(3E)-3-[(E)-1,3-benzodioxol-5-ylmethylidenehydrazinylidene]-1-methylindol-2-one
CID 17368285
(E)-1-[3-(4-chlorophenoxy)phenyl]-N-(4-methylpiperazin-1-yl)methanimine
CID 42991028
(NZ)-N-(1,3-benzodioxol-5-ylmethylidene)-4-methylbenzenesulfonamide
CID 134998059

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-N-(4-methylpiperazin-1-yl)methanimine?
The IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-N-(4-methylpiperazin-1-yl)methanimine (CID 6894202) is (E)-1-(1,3-benzodioxol-5-yl)-N-(4-methylpiperazin-1-yl)methanimine.
What is the SMILES notation for (E)-1-(1,3-benzodioxol-5-yl)-N-(4-methylpiperazin-1-yl)methanimine?
The canonical SMILES for (E)-1-(1,3-benzodioxol-5-yl)-N-(4-methylpiperazin-1-yl)methanimine is CN1CCN(/N=C/c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of (E)-1-(1,3-benzodioxol-5-yl)-N-(4-methylpiperazin-1-yl)methanimine?
The InChIKey is FPEPXPHYMKIFAT-NTEUORMPSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-15-4-6-16(7-5-15)14-9-11-2-3-12-13(8-11)18-10-17-12/h2-3,8-9H,4-7,10H2,1H3/b14-9+.
What are the key properties of (E)-1-(1,3-benzodioxol-5-yl)-N-(4-methylpiperazin-1-yl)methanimine?
(E)-1-(1,3-benzodioxol-5-yl)-N-(4-methylpiperazin-1-yl)methanimine has a molecular weight of 247.30 g/mol, XLogP of 1.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,3-benzodioxol-5-yl)-N-(4-methylpiperazin-1-yl)methanimine is sourced from PubChem (CID 6894202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).