(2,4-dimethylphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone

C20H22N2O3 — CID 2899074

IUPAC(2,4-dimethylphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone
SMILESCc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)c(C)c1
InChIInChI=1S/C20H22N2O3/c1-14-6-8-17(15(2)12-14)20(23)18-13-16(22(24)25)7-9-19(18)21-10-4-3-5-11-21/h6-9,12-13H,3-5,10-11H2,1-2H3
InChIKeyAFALCLVYXLQWLF-UHFFFAOYSA-N
MW338.41 g/mol
LogP4.43
Rot. Bonds4

About (2,4-dimethylphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone

(2,4-dimethylphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone (PubChem CID 2899074) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is (2,4-dimethylphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone.

Molecular Properties

Compound Name(2,4-dimethylphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone
PubChem CID2899074
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name(2,4-dimethylphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone
SMILESCc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)c(C)c1
InChIInChI=1S/C20H22N2O3/c1-14-6-8-17(15(2)12-14)20(23)18-13-16(22(24)25)7-9-19(18)21-10-4-3-5-11-21/h6-9,12-13H,3-5,10-11H2,1-2H3
InChIKeyAFALCLVYXLQWLF-UHFFFAOYSA-N
XLogP4.43
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

CID 3766139
CID 3766139
CID 75847
CID 75847
CID 81473
CID 81473
CID 3481687
CID 3481687
CID 610099
CID 610099
CID 2898037
CID 2898037
CID 78661
CID 78661
CID 877490
CID 877490
CID 2890514
CID 2890514
CID 6305584
CID 6305584
CID 2871886
CID 2871886
CID 2890932
CID 2890932

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone?
The IUPAC name of (2,4-dimethylphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone (CID 2899074) is (2,4-dimethylphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone.
What is the SMILES notation for (2,4-dimethylphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone?
The canonical SMILES for (2,4-dimethylphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone is Cc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)c(C)c1.
What is the InChIKey of (2,4-dimethylphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone?
The InChIKey is AFALCLVYXLQWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-14-6-8-17(15(2)12-14)20(23)18-13-16(22(24)25)7-9-19(18)21-10-4-3-5-11-21/h6-9,12-13H,3-5,10-11H2,1-2H3.
What are the key properties of (2,4-dimethylphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone?
(2,4-dimethylphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone has a molecular weight of 338.41 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone is sourced from PubChem (CID 2899074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).