3-benzhydryl-1-[(2-methoxy-5-nitrophenyl)methyl]piperidin-4-one

C26H26N2O4 — CID 23025481

IUPAC3-benzhydryl-1-[(2-methoxy-5-nitrophenyl)methyl]piperidin-4-one
SMILESCOc1ccc([N+](=O)[O-])cc1CN1CCC(=O)C(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C26H26N2O4/c1-32-25-13-12-22(28(30)31)16-21(25)17-27-15-14-24(29)23(18-27)26(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,16,23,26H,14-15,17-18H2,1H3
InChIKeyPRDDKGHYSSEILD-UHFFFAOYSA-N
MW430.50 g/mol
LogP4.83
Rot. Bonds7

About 3-benzhydryl-1-[(2-methoxy-5-nitrophenyl)methyl]piperidin-4-one

3-benzhydryl-1-[(2-methoxy-5-nitrophenyl)methyl]piperidin-4-one (PubChem CID 23025481) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is 3-benzhydryl-1-[(2-methoxy-5-nitrophenyl)methyl]piperidin-4-one.

Molecular Properties

Compound Name3-benzhydryl-1-[(2-methoxy-5-nitrophenyl)methyl]piperidin-4-one
PubChem CID23025481
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name3-benzhydryl-1-[(2-methoxy-5-nitrophenyl)methyl]piperidin-4-one
SMILESCOc1ccc([N+](=O)[O-])cc1CN1CCC(=O)C(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C26H26N2O4/c1-32-25-13-12-22(28(30)31)16-21(25)17-27-15-14-24(29)23(18-27)26(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,16,23,26H,14-15,17-18H2,1H3
InChIKeyPRDDKGHYSSEILD-UHFFFAOYSA-N
XLogP4.83
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 54.83
H-Bond Donors ≤ 50
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 3-benzhydryl-1-[(2-methoxy-5-nitrophenyl)methyl]piperidin-4-one?
The IUPAC name of 3-benzhydryl-1-[(2-methoxy-5-nitrophenyl)methyl]piperidin-4-one (CID 23025481) is 3-benzhydryl-1-[(2-methoxy-5-nitrophenyl)methyl]piperidin-4-one.
What is the SMILES notation for 3-benzhydryl-1-[(2-methoxy-5-nitrophenyl)methyl]piperidin-4-one?
The canonical SMILES for 3-benzhydryl-1-[(2-methoxy-5-nitrophenyl)methyl]piperidin-4-one is COc1ccc([N+](=O)[O-])cc1CN1CCC(=O)C(C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of 3-benzhydryl-1-[(2-methoxy-5-nitrophenyl)methyl]piperidin-4-one?
The InChIKey is PRDDKGHYSSEILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-32-25-13-12-22(28(30)31)16-21(25)17-27-15-14-24(29)23(18-27)26(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,16,23,26H,14-15,17-18H2,1H3.
What are the key properties of 3-benzhydryl-1-[(2-methoxy-5-nitrophenyl)methyl]piperidin-4-one?
3-benzhydryl-1-[(2-methoxy-5-nitrophenyl)methyl]piperidin-4-one has a molecular weight of 430.50 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryl-1-[(2-methoxy-5-nitrophenyl)methyl]piperidin-4-one is sourced from PubChem (CID 23025481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).