(4-benzhydrylpiperazin-1-yl)-(1,3-benzodioxol-5-yl)methanimine

C25H25N3O2 — CID 20845213

IUPAC(4-benzhydrylpiperazin-1-yl)-(1,3-benzodioxol-5-yl)methanimine
SMILES[H]/N=C(/c1ccc2c(c1)OCO2)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H25N3O2/c26-25(21-11-12-22-23(17-21)30-18-29-22)28-15-13-27(14-16-28)24(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,17,24,26H,13-16,18H2/b26-25-
InChIKeyLATBCGBZUISHOQ-QPLCGJKRSA-N
MW399.49 g/mol
LogP4.15
Rot. Bonds4

About (4-benzhydrylpiperazin-1-yl)-(1,3-benzodioxol-5-yl)methanimine

(4-benzhydrylpiperazin-1-yl)-(1,3-benzodioxol-5-yl)methanimine (PubChem CID 20845213) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-(1,3-benzodioxol-5-yl)methanimine.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-(1,3-benzodioxol-5-yl)methanimine
PubChem CID20845213
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Name(4-benzhydrylpiperazin-1-yl)-(1,3-benzodioxol-5-yl)methanimine
SMILES[H]/N=C(/c1ccc2c(c1)OCO2)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H25N3O2/c26-25(21-11-12-22-23(17-21)30-18-29-22)28-15-13-27(14-16-28)24(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,17,24,26H,13-16,18H2/b26-25-
InChIKeyLATBCGBZUISHOQ-QPLCGJKRSA-N
XLogP4.15
TPSA48.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Medibazine
CID 30974
Piperazine, 1-(3,4-methylenedioxybenzyl)-4-(3-phenylallyl)-, (E)-
CID 792793
1-(1,3-Benzodioxol-5-ylmethyl)-4-(4-fluorobenzyl)piperazine
CID 704431
1-(1,3-Benzodioxol-5-ylmethyl)-4-(4-methylbenzyl)piperazine
CID 792761
1-(1,3-Benzodioxol-5-ylmethyl)-4-(4-iodobenzyl)piperazine
CID 54580472
1,4-Bis(1,3-benzodioxol-5-ylmethyl)piperazine
CID 96702
1-(1,3-Benzodioxol-5-ylmethyl)-4-(1-benzylpiperidin-4-yl)piperazine
CID 1122592
2-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-imidazole
CID 3086495
4-Benzhydryl-N-(1,3-benzodioxol-5-ylmethylene)-1-piperazinamine
CID 9593596
3-(1,3-Benzodioxol-5-ylmethyl)-2-phenylquinazolin-4-imine;hydrochloride
CID 137640029
Cambridge id 5268851
CID 765654
1-[Bis(4-fluoro-phenyl)-methyl]-4-(6-methyl-benzo[1,3]dioxol-5-ylmethyl)-piperazine
CID 44414014

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-(1,3-benzodioxol-5-yl)methanimine?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-(1,3-benzodioxol-5-yl)methanimine (CID 20845213) is (4-benzhydrylpiperazin-1-yl)-(1,3-benzodioxol-5-yl)methanimine.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-(1,3-benzodioxol-5-yl)methanimine?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-(1,3-benzodioxol-5-yl)methanimine is [H]/N=C(/c1ccc2c(c1)OCO2)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-(1,3-benzodioxol-5-yl)methanimine?
The InChIKey is LATBCGBZUISHOQ-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H25N3O2/c26-25(21-11-12-22-23(17-21)30-18-29-22)28-15-13-27(14-16-28)24(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,17,24,26H,13-16,18H2/b26-25-.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-(1,3-benzodioxol-5-yl)methanimine?
(4-benzhydrylpiperazin-1-yl)-(1,3-benzodioxol-5-yl)methanimine has a molecular weight of 399.49 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-(1,3-benzodioxol-5-yl)methanimine is sourced from PubChem (CID 20845213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).