2-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine

C22H22BrN7O2 — CID 6172842

IUPAC2-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
SMILESBrc1cc2c(cc1/C=N\Nc1nc(Nc3ccccc3)nc(N3CCCCC3)n1)OCO2
InChIInChI=1S/C22H22BrN7O2/c23-17-12-19-18(31-14-32-19)11-15(17)13-24-29-21-26-20(25-16-7-3-1-4-8-16)27-22(28-21)30-9-5-2-6-10-30/h1,3-4,7-8,11-13H,2,5-6,9-10,14H2,(H2,25,26,27,28,29)/b24-13-
InChIKeyJCINYGAVSMFXNV-CFRMEGHHSA-N
MW496.37 g/mol
LogP4.54
Rot. Bonds6

About 2-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine

2-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine (PubChem CID 6172842) has the molecular formula C22H22BrN7O2 and a molecular weight of 496.37 g/mol. Its IUPAC name is 2-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
PubChem CID6172842
Molecular FormulaC22H22BrN7O2
Molecular Weight496.37 g/mol
Exact Mass495.10
IUPAC Name2-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
SMILESBrc1cc2c(cc1/C=N\Nc1nc(Nc3ccccc3)nc(N3CCCCC3)n1)OCO2
InChIInChI=1S/C22H22BrN7O2/c23-17-12-19-18(31-14-32-19)11-15(17)13-24-29-21-26-20(25-16-7-3-1-4-8-16)27-22(28-21)30-9-5-2-6-10-30/h1,3-4,7-8,11-13H,2,5-6,9-10,14H2,(H2,25,26,27,28,29)/b24-13-
InChIKeyJCINYGAVSMFXNV-CFRMEGHHSA-N
XLogP4.54
TPSA96.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.37
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

4-N-benzyl-2-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 3110848
2-N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-6-morpholin-4-yl-4-N-naphthalen-1-yl-1,3,5-triazine-2,4-diamine
CID 171978881
4-N-phenyl-6-piperidin-1-yl-2-N-[[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
CID 5187463
4-N-(4-fluorophenyl)-2-N-[(2-fluorophenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 2852361
4-N-(4-fluorophenyl)-2-N-[(E)-(2-fluorophenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 5334866
4-N-phenyl-6-piperidin-1-yl-2-N-(pyridin-4-ylmethylideneamino)-1,3,5-triazine-2,4-diamine
CID 5071726
4-N-(4-fluorophenyl)-2-N-[(2-fluorophenyl)methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine;hydrochloride
CID 91962248
2-N-[(4-chlorophenyl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 3135105
2-N-[(E)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 50870597
2-[(Z)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-5-(diethylamino)phenol
CID 137172606
2-N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 3257894
2-[(E)-[[4-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 169487947

Frequently Asked Questions

What is the IUPAC name of 2-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine (CID 6172842) is 2-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine is Brc1cc2c(cc1/C=N\Nc1nc(Nc3ccccc3)nc(N3CCCCC3)n1)OCO2.
What is the InChIKey of 2-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?
The InChIKey is JCINYGAVSMFXNV-CFRMEGHHSA-N. The full InChI is InChI=1S/C22H22BrN7O2/c23-17-12-19-18(31-14-32-19)11-15(17)13-24-29-21-26-20(25-16-7-3-1-4-8-16)27-22(28-21)30-9-5-2-6-10-30/h1,3-4,7-8,11-13H,2,5-6,9-10,14H2,(H2,25,26,27,28,29)/b24-13-.
What are the key properties of 2-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?
2-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 496.37 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 6172842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).