(4-benzylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone

C20H22N2O4 — CID 9204523

IUPAC(4-benzylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C20H22N2O4/c1-26-19-8-7-17(22(24)25)14-18(19)20(23)21-11-9-16(10-12-21)13-15-5-3-2-4-6-15/h2-8,14,16H,9-13H2,1H3
InChIKeyQVTZWXJOZOBBHV-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.70
Rot. Bonds5

About (4-benzylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone

(4-benzylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone (PubChem CID 9204523) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
PubChem CID9204523
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(4-benzylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C20H22N2O4/c1-26-19-8-7-17(22(24)25)14-18(19)20(23)21-11-9-16(10-12-21)13-15-5-3-2-4-6-15/h2-8,14,16H,9-13H2,1H3
InChIKeyQVTZWXJOZOBBHV-UHFFFAOYSA-N
XLogP3.70
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-(2-methoxy-5-nitrophenyl)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

1-(4-benzylpiperidin-1-yl)-2-(2-methoxy-5-nitrophenoxy)ethanone
CID 7931900
(4-aminopiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
CID 119376661
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone
CID 115746486
[4-(cyclopropylmethylamino)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
CID 119625194
(4-benzylpiperidin-1-yl)-(4-nitrophenyl)methanone
CID 814715
(2-methoxy-5-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119542171
(4-benzylpiperidin-1-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone
CID 1126109
1-(2-methoxy-5-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 45338263
2-[acetyl-[1-(2-methoxy-5-nitrobenzoyl)azepan-4-yl]amino]acetic acid
CID 120606367
1-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 30806889
[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(2-methoxy-5-nitrophenyl)methanone
CID 55955454
(4-hydroxy-4-methylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 80701880

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone (CID 9204523) is (4-benzylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone is COc1ccc([N+](=O)[O-])cc1C(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone?
The InChIKey is QVTZWXJOZOBBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-26-19-8-7-17(22(24)25)14-18(19)20(23)21-11-9-16(10-12-21)13-15-5-3-2-4-6-15/h2-8,14,16H,9-13H2,1H3.
What are the key properties of (4-benzylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone?
(4-benzylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone has a molecular weight of 354.41 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone is sourced from PubChem (CID 9204523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).