4-benzyl-2-[[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol

C25H28N8O3 — CID 171132218

IUPAC4-benzyl-2-[[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol
SMILESO=[N+]([O-])c1cc(Cc2ccccc2)cc(C=NNc2nc(N3CCCC3)nc(N3CCCC3)n2)c1O
InChIInChI=1S/C25H28N8O3/c34-22-20(15-19(16-21(22)33(35)36)14-18-8-2-1-3-9-18)17-26-30-23-27-24(31-10-4-5-11-31)29-25(28-23)32-12-6-7-13-32/h1-3,8-9,15-17,34H,4-7,10-14H2,(H,27,28,29,30)
InChIKeyOGUSAEUIOLKVEI-UHFFFAOYSA-N
MW488.55 g/mol
LogP3.72
Rot. Bonds8

About 4-benzyl-2-[[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol

4-benzyl-2-[[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol (PubChem CID 171132218) has the molecular formula C25H28N8O3 and a molecular weight of 488.55 g/mol. Its IUPAC name is 4-benzyl-2-[[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol.

Molecular Properties

Compound Name4-benzyl-2-[[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol
PubChem CID171132218
Molecular FormulaC25H28N8O3
Molecular Weight488.55 g/mol
Exact Mass488.23
IUPAC Name4-benzyl-2-[[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol
SMILESO=[N+]([O-])c1cc(Cc2ccccc2)cc(C=NNc2nc(N3CCCC3)nc(N3CCCC3)n2)c1O
InChIInChI=1S/C25H28N8O3/c34-22-20(15-19(16-21(22)33(35)36)14-18-8-2-1-3-9-18)17-26-30-23-27-24(31-10-4-5-11-31)29-25(28-23)32-12-6-7-13-32/h1-3,8-9,15-17,34H,4-7,10-14H2,(H,27,28,29,30)
InChIKeyOGUSAEUIOLKVEI-UHFFFAOYSA-N
XLogP3.72
TPSA132.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-benzyl-2-[[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol 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

4-benzyl-2-[(Z)-[(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol
CID 136844832
2-[(E)-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol
CID 135479251
2-[(E)-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol
CID 135479235
2-[(Z)-[[4-(benzylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol
CID 135906066
2-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-nitrophenol
CID 135466655
2-[(E)-[[4-(4-benzylpiperidin-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol
CID 135479735
2-[(Z)-[[4-(4-benzylpiperidin-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol
CID 136835444
6-(azepan-1-yl)-4-N-(4-nitrophenyl)-2-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
CID 6244483
2-[(E)-[[4-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 169487947
5-benzyl-2-hydroxy-3-nitrobenzaldehyde
CID 871077
2-[(Z)-[[4-(azepan-1-yl)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-diiodophenol
CID 136717885
2,4-dibromo-6-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 3092723

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol?
The IUPAC name of 4-benzyl-2-[[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol (CID 171132218) is 4-benzyl-2-[[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol.
What is the SMILES notation for 4-benzyl-2-[[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol?
The canonical SMILES for 4-benzyl-2-[[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol is O=[N+]([O-])c1cc(Cc2ccccc2)cc(C=NNc2nc(N3CCCC3)nc(N3CCCC3)n2)c1O.
What is the InChIKey of 4-benzyl-2-[[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol?
The InChIKey is OGUSAEUIOLKVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O3/c34-22-20(15-19(16-21(22)33(35)36)14-18-8-2-1-3-9-18)17-26-30-23-27-24(31-10-4-5-11-31)29-25(28-23)32-12-6-7-13-32/h1-3,8-9,15-17,34H,4-7,10-14H2,(H,27,28,29,30).
What are the key properties of 4-benzyl-2-[[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol?
4-benzyl-2-[[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol has a molecular weight of 488.55 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol is sourced from PubChem (CID 171132218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).