N-[[1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]-1-phenylmethanimine

C22H25BrN2O2 — CID 54401525

IUPACN-[[1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]-1-phenylmethanimine
SMILESBrc1ccc2c(c1)O[C@@H](CN1CCC(C/N=C/c3ccccc3)CC1)CO2
InChIInChI=1S/C22H25BrN2O2/c23-19-6-7-21-22(12-19)27-20(16-26-21)15-25-10-8-18(9-11-25)14-24-13-17-4-2-1-3-5-17/h1-7,12-13,18,20H,8-11,14-16H2/b24-13+/t20-/m0/s1
InChIKeyVNTOIHANISVADB-AFEQLLIESA-N
MW429.36 g/mol
LogP4.42
Rot. Bonds5

About N-[[1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]-1-phenylmethanimine

N-[[1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]-1-phenylmethanimine (PubChem CID 54401525) has the molecular formula C22H25BrN2O2 and a molecular weight of 429.36 g/mol. Its IUPAC name is N-[[1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]-1-phenylmethanimine.

Molecular Properties

Compound NameN-[[1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]-1-phenylmethanimine
PubChem CID54401525
Molecular FormulaC22H25BrN2O2
Molecular Weight429.36 g/mol
Exact Mass428.11
IUPAC NameN-[[1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]-1-phenylmethanimine
SMILESBrc1ccc2c(c1)O[C@@H](CN1CCC(C/N=C/c3ccccc3)CC1)CO2
InChIInChI=1S/C22H25BrN2O2/c23-19-6-7-21-22(12-19)27-20(16-26-21)15-25-10-8-18(9-11-25)14-24-13-17-4-2-1-3-5-17/h1-7,12-13,18,20H,8-11,14-16H2/b24-13+/t20-/m0/s1
InChIKeyVNTOIHANISVADB-AFEQLLIESA-N
XLogP4.42
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.36
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]-1-phenylmethanimine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]-1-phenylmethanimine?
The IUPAC name of N-[[1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]-1-phenylmethanimine (CID 54401525) is N-[[1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]-1-phenylmethanimine.
What is the SMILES notation for N-[[1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]-1-phenylmethanimine?
The canonical SMILES for N-[[1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]-1-phenylmethanimine is Brc1ccc2c(c1)O[C@@H](CN1CCC(C/N=C/c3ccccc3)CC1)CO2.
What is the InChIKey of N-[[1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]-1-phenylmethanimine?
The InChIKey is VNTOIHANISVADB-AFEQLLIESA-N. The full InChI is InChI=1S/C22H25BrN2O2/c23-19-6-7-21-22(12-19)27-20(16-26-21)15-25-10-8-18(9-11-25)14-24-13-17-4-2-1-3-5-17/h1-7,12-13,18,20H,8-11,14-16H2/b24-13+/t20-/m0/s1.
What are the key properties of N-[[1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]-1-phenylmethanimine?
N-[[1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]-1-phenylmethanimine has a molecular weight of 429.36 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]-1-phenylmethanimine is sourced from PubChem (CID 54401525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).