4-[(4-benzylpiperidin-1-yl)methyl]-2-methoxy-6-nitrophenol

C20H24N2O4 — CID 2838093

IUPAC4-[(4-benzylpiperidin-1-yl)methyl]-2-methoxy-6-nitrophenol
SMILESCOc1cc(CN2CCC(Cc3ccccc3)CC2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C20H24N2O4/c1-26-19-13-17(12-18(20(19)23)22(24)25)14-21-9-7-16(8-10-21)11-15-5-3-2-4-6-15/h2-6,12-13,16,23H,7-11,14H2,1H3
InChIKeyZZUFZIBKYNMSCN-UHFFFAOYSA-N
MW356.42 g/mol
LogP3.76
Rot. Bonds6

About 4-[(4-benzylpiperidin-1-yl)methyl]-2-methoxy-6-nitrophenol

4-[(4-benzylpiperidin-1-yl)methyl]-2-methoxy-6-nitrophenol (PubChem CID 2838093) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is 4-[(4-benzylpiperidin-1-yl)methyl]-2-methoxy-6-nitrophenol.

Molecular Properties

Compound Name4-[(4-benzylpiperidin-1-yl)methyl]-2-methoxy-6-nitrophenol
PubChem CID2838093
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name4-[(4-benzylpiperidin-1-yl)methyl]-2-methoxy-6-nitrophenol
SMILESCOc1cc(CN2CCC(Cc3ccccc3)CC2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C20H24N2O4/c1-26-19-13-17(12-18(20(19)23)22(24)25)14-21-9-7-16(8-10-21)11-15-5-3-2-4-6-15/h2-6,12-13,16,23H,7-11,14H2,1H3
InChIKeyZZUFZIBKYNMSCN-UHFFFAOYSA-N
XLogP3.76
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzylpiperidin-1-yl)methyl]-2-methoxy-6-nitrophenol?
The IUPAC name of 4-[(4-benzylpiperidin-1-yl)methyl]-2-methoxy-6-nitrophenol (CID 2838093) is 4-[(4-benzylpiperidin-1-yl)methyl]-2-methoxy-6-nitrophenol.
What is the SMILES notation for 4-[(4-benzylpiperidin-1-yl)methyl]-2-methoxy-6-nitrophenol?
The canonical SMILES for 4-[(4-benzylpiperidin-1-yl)methyl]-2-methoxy-6-nitrophenol is COc1cc(CN2CCC(Cc3ccccc3)CC2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 4-[(4-benzylpiperidin-1-yl)methyl]-2-methoxy-6-nitrophenol?
The InChIKey is ZZUFZIBKYNMSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-26-19-13-17(12-18(20(19)23)22(24)25)14-21-9-7-16(8-10-21)11-15-5-3-2-4-6-15/h2-6,12-13,16,23H,7-11,14H2,1H3.
What are the key properties of 4-[(4-benzylpiperidin-1-yl)methyl]-2-methoxy-6-nitrophenol?
4-[(4-benzylpiperidin-1-yl)methyl]-2-methoxy-6-nitrophenol has a molecular weight of 356.42 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzylpiperidin-1-yl)methyl]-2-methoxy-6-nitrophenol is sourced from PubChem (CID 2838093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).