2-[(1-benzylpiperidin-4-yl)iminomethyl]-4-nitrophenol

C19H21N3O3 — CID 135595401

IUPAC2-[(1-benzylpiperidin-4-yl)iminomethyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/C2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C19H21N3O3/c23-19-7-6-18(22(24)25)12-16(19)13-20-17-8-10-21(11-9-17)14-15-4-2-1-3-5-15/h1-7,12-13,17,23H,8-11,14H2/b20-13+
InChIKeyWXLOHQFNPLLVFV-DEDYPNTBSA-N
MW339.40 g/mol
LogP3.38
Rot. Bonds5

About 2-[(1-benzylpiperidin-4-yl)iminomethyl]-4-nitrophenol

2-[(1-benzylpiperidin-4-yl)iminomethyl]-4-nitrophenol (PubChem CID 135595401) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 2-[(1-benzylpiperidin-4-yl)iminomethyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[(1-benzylpiperidin-4-yl)iminomethyl]-4-nitrophenol
PubChem CID135595401
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name2-[(1-benzylpiperidin-4-yl)iminomethyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/C2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C19H21N3O3/c23-19-7-6-18(22(24)25)12-16(19)13-20-17-8-10-21(11-9-17)14-15-4-2-1-3-5-15/h1-7,12-13,17,23H,8-11,14H2/b20-13+
InChIKeyWXLOHQFNPLLVFV-DEDYPNTBSA-N
XLogP3.38
TPSA78.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(1-benzylpiperidin-4-yl)iminomethyl]-4-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

2-[(1-ethylpiperidin-4-yl)iminomethyl]-4-nitrophenol
CID 135598107
2-[(1-benzylpiperidin-4-yl)iminomethyl]-4-chlorophenol
CID 135595403
2-[[(3R)-1-benzylpyrrolidin-3-yl]iminomethyl]-4-chlorophenol
CID 135598272
4-nitro-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyliminomethyl]phenol
CID 135829043
2-[[4-(morpholin-4-ylmethyl)phenyl]iminomethyl]-4-nitrophenol
CID 961055
(E)-N-(4-benzylpiperazin-1-yl)-1-(2-chloro-5-nitrophenyl)methanimine
CID 6879178
2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-nitrophenol
CID 177498703
2-[(1-benzylpiperidin-4-yl)iminomethyl]-4-methyl-6-triphenylsilylphenol
CID 136711915
2-[[(1S,2S)-2-methylcyclohexyl]iminomethyl]-4-nitrophenol
CID 135595655
N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylethanethioamide
CID 137061565
bis[2-(1-benzylpiperidin-4-yl)-4-nitrophenyl] carbonate
CID 176894862
1-benzyl-N-[(3-nitrophenyl)methyl]piperidin-4-amine
CID 17159259

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpiperidin-4-yl)iminomethyl]-4-nitrophenol?
The IUPAC name of 2-[(1-benzylpiperidin-4-yl)iminomethyl]-4-nitrophenol (CID 135595401) is 2-[(1-benzylpiperidin-4-yl)iminomethyl]-4-nitrophenol.
What is the SMILES notation for 2-[(1-benzylpiperidin-4-yl)iminomethyl]-4-nitrophenol?
The canonical SMILES for 2-[(1-benzylpiperidin-4-yl)iminomethyl]-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(/C=N/C2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of 2-[(1-benzylpiperidin-4-yl)iminomethyl]-4-nitrophenol?
The InChIKey is WXLOHQFNPLLVFV-DEDYPNTBSA-N. The full InChI is InChI=1S/C19H21N3O3/c23-19-7-6-18(22(24)25)12-16(19)13-20-17-8-10-21(11-9-17)14-15-4-2-1-3-5-15/h1-7,12-13,17,23H,8-11,14H2/b20-13+.
What are the key properties of 2-[(1-benzylpiperidin-4-yl)iminomethyl]-4-nitrophenol?
2-[(1-benzylpiperidin-4-yl)iminomethyl]-4-nitrophenol has a molecular weight of 339.40 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpiperidin-4-yl)iminomethyl]-4-nitrophenol is sourced from PubChem (CID 135595401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).