(4-benzylpiperidin-1-yl)-[(3S)-1-[(4-nitrophenyl)methyl]piperidin-1-ium-3-yl]methanone

C25H32N3O3+ — CID 7344136

IUPAC(4-benzylpiperidin-1-yl)-[(3S)-1-[(4-nitrophenyl)methyl]piperidin-1-ium-3-yl]methanone
SMILESO=C([C@H]1CCC[NH+](Cc2ccc([N+](=O)[O-])cc2)C1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H31N3O3/c29-25(27-15-12-21(13-16-27)17-20-5-2-1-3-6-20)23-7-4-14-26(19-23)18-22-8-10-24(11-9-22)28(30)31/h1-3,5-6,8-11,21,23H,4,7,12-19H2/p+1/t23-/m0/s1
InChIKeyGOLOTJHAPIHBRK-QHCPKHFHSA-O
MW422.55 g/mol
LogP2.87
Rot. Bonds6

About (4-benzylpiperidin-1-yl)-[(3S)-1-[(4-nitrophenyl)methyl]piperidin-1-ium-3-yl]methanone

(4-benzylpiperidin-1-yl)-[(3S)-1-[(4-nitrophenyl)methyl]piperidin-1-ium-3-yl]methanone (PubChem CID 7344136) has the molecular formula C25H32N3O3+ and a molecular weight of 422.55 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-[(3S)-1-[(4-nitrophenyl)methyl]piperidin-1-ium-3-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-[(3S)-1-[(4-nitrophenyl)methyl]piperidin-1-ium-3-yl]methanone
PubChem CID7344136
Molecular FormulaC25H32N3O3+
Molecular Weight422.55 g/mol
Exact Mass422.24
IUPAC Name(4-benzylpiperidin-1-yl)-[(3S)-1-[(4-nitrophenyl)methyl]piperidin-1-ium-3-yl]methanone
SMILESO=C([C@H]1CCC[NH+](Cc2ccc([N+](=O)[O-])cc2)C1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H31N3O3/c29-25(27-15-12-21(13-16-27)17-20-5-2-1-3-6-20)23-7-4-14-26(19-23)18-22-8-10-24(11-9-22)28(30)31/h1-3,5-6,8-11,21,23H,4,7,12-19H2/p+1/t23-/m0/s1
InChIKeyGOLOTJHAPIHBRK-QHCPKHFHSA-O
XLogP2.87
TPSA67.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-benzylpiperidin-1-yl)-[(3S)-1-[(4-nitrophenyl)methyl]piperidin-1-ium-3-yl]methanone 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

3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-nitrophenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 4871852
(4-benzylpiperidin-1-yl)-(4-nitrophenyl)methanone
CID 814715
2-hydroxy-2-oxoacetate;[1-[(4-methylphenyl)methyl]piperidin-1-ium-3-yl]-pyrrolidin-1-ylmethanone
CID 44661843
(4-benzylpiperidin-1-yl)-[(3R)-1-[(2-nitrophenyl)methyl]piperidin-3-yl]methanone
CID 7344095
(1-benzylpiperidin-1-ium-3-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;2-hydroxy-2-oxoacetate
CID 44663448
(4-benzylpiperazin-4-ium-1-yl)-cyclobutylmethanone
CID 7441438
[(3S)-1-(naphthalen-1-ylmethyl)piperidin-1-ium-3-yl]-piperidin-1-ylmethanone
CID 7344787
azepan-1-yl-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 7472159
[(3R)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone
CID 7344773
[1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone;2-hydroxy-2-oxoacetate
CID 44662902
azepan-1-yl-[(3S)-1-(3-phenylpropyl)piperidin-1-ium-3-yl]methanone
CID 7344238
1-benzyl-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 6939615

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-[(3S)-1-[(4-nitrophenyl)methyl]piperidin-1-ium-3-yl]methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-[(3S)-1-[(4-nitrophenyl)methyl]piperidin-1-ium-3-yl]methanone (CID 7344136) is (4-benzylpiperidin-1-yl)-[(3S)-1-[(4-nitrophenyl)methyl]piperidin-1-ium-3-yl]methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-[(3S)-1-[(4-nitrophenyl)methyl]piperidin-1-ium-3-yl]methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-[(3S)-1-[(4-nitrophenyl)methyl]piperidin-1-ium-3-yl]methanone is O=C([C@H]1CCC[NH+](Cc2ccc([N+](=O)[O-])cc2)C1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperidin-1-yl)-[(3S)-1-[(4-nitrophenyl)methyl]piperidin-1-ium-3-yl]methanone?
The InChIKey is GOLOTJHAPIHBRK-QHCPKHFHSA-O. The full InChI is InChI=1S/C25H31N3O3/c29-25(27-15-12-21(13-16-27)17-20-5-2-1-3-6-20)23-7-4-14-26(19-23)18-22-8-10-24(11-9-22)28(30)31/h1-3,5-6,8-11,21,23H,4,7,12-19H2/p+1/t23-/m0/s1.
What are the key properties of (4-benzylpiperidin-1-yl)-[(3S)-1-[(4-nitrophenyl)methyl]piperidin-1-ium-3-yl]methanone?
(4-benzylpiperidin-1-yl)-[(3S)-1-[(4-nitrophenyl)methyl]piperidin-1-ium-3-yl]methanone has a molecular weight of 422.55 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-[(3S)-1-[(4-nitrophenyl)methyl]piperidin-1-ium-3-yl]methanone is sourced from PubChem (CID 7344136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).