N-(1-benzylpiperidin-4-yl)-1-(4-nitrophenyl)methanimine

C19H21N3O2 — CID 155521756

IUPACN-(1-benzylpiperidin-4-yl)-1-(4-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1ccc(/C=N/C2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C19H21N3O2/c23-22(24)19-8-6-16(7-9-19)14-20-18-10-12-21(13-11-18)15-17-4-2-1-3-5-17/h1-9,14,18H,10-13,15H2/b20-14+
InChIKeyCOVOFUSTFFLTKA-XSFVSMFZSA-N
MW323.40 g/mol
LogP3.68
Rot. Bonds5

About N-(1-benzylpiperidin-4-yl)-1-(4-nitrophenyl)methanimine

N-(1-benzylpiperidin-4-yl)-1-(4-nitrophenyl)methanimine (PubChem CID 155521756) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-1-(4-nitrophenyl)methanimine.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-1-(4-nitrophenyl)methanimine
PubChem CID155521756
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC NameN-(1-benzylpiperidin-4-yl)-1-(4-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1ccc(/C=N/C2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C19H21N3O2/c23-22(24)19-8-6-16(7-9-19)14-20-18-10-12-21(13-11-18)15-17-4-2-1-3-5-17/h1-9,14,18H,10-13,15H2/b20-14+
InChIKeyCOVOFUSTFFLTKA-XSFVSMFZSA-N
XLogP3.68
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

3-Nitro-N-(phenylmethylene)benzenamine
CID 21433
2,2-Dimethyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
CID 27473
(4-Benzyl-piperazin-1-yl)-(2-nitro-benzylidene)-amine
CID 5342883
(4-Nitrobenzylidene)aniline
CID 136626
N-Benzylidene-4-nitroaniline
CID 144342
2-Methyl-1,4-bis[2-(4-nitrophenyl)ethyl]piperazine
CID 60509567
n-[(e)-(4-Nitrophenyl)methylene]methanamine
CID 291000
N-(3-Nitrobenzylidene)-P-toluidine
CID 292080
N-(2-Nitrobenzylidene)-P-toluidine
CID 794913
N,N-Dimethyl-alpha-(4-nitrophenylimino)-P-toluidine
CID 622879
1-[(3-Nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine
CID 947372
1-[(4-Nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine
CID 2162901

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-1-(4-nitrophenyl)methanimine?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-1-(4-nitrophenyl)methanimine (CID 155521756) is N-(1-benzylpiperidin-4-yl)-1-(4-nitrophenyl)methanimine.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-1-(4-nitrophenyl)methanimine?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-1-(4-nitrophenyl)methanimine is O=[N+]([O-])c1ccc(/C=N/C2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-1-(4-nitrophenyl)methanimine?
The InChIKey is COVOFUSTFFLTKA-XSFVSMFZSA-N. The full InChI is InChI=1S/C19H21N3O2/c23-22(24)19-8-6-16(7-9-19)14-20-18-10-12-21(13-11-18)15-17-4-2-1-3-5-17/h1-9,14,18H,10-13,15H2/b20-14+.
What are the key properties of N-(1-benzylpiperidin-4-yl)-1-(4-nitrophenyl)methanimine?
N-(1-benzylpiperidin-4-yl)-1-(4-nitrophenyl)methanimine has a molecular weight of 323.40 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-1-(4-nitrophenyl)methanimine is sourced from PubChem (CID 155521756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).