(3,4-dimethylphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone

C20H22N2O3 — CID 2898713

IUPAC(3,4-dimethylphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone
SMILESCc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)cc1C
InChIInChI=1S/C20H22N2O3/c1-14-6-7-16(12-15(14)2)20(23)18-13-17(22(24)25)8-9-19(18)21-10-4-3-5-11-21/h6-9,12-13H,3-5,10-11H2,1-2H3
InChIKeyXLFGZKSNBLRCLB-UHFFFAOYSA-N
MW338.41 g/mol
LogP4.43
Rot. Bonds4

About (3,4-dimethylphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone

(3,4-dimethylphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone (PubChem CID 2898713) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is (3,4-dimethylphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone.

Molecular Properties

Compound Name(3,4-dimethylphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone
PubChem CID2898713
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name(3,4-dimethylphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone
SMILESCc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)cc1C
InChIInChI=1S/C20H22N2O3/c1-14-6-7-16(12-15(14)2)20(23)18-13-17(22(24)25)8-9-19(18)21-10-4-3-5-11-21/h6-9,12-13H,3-5,10-11H2,1-2H3
InChIKeyXLFGZKSNBLRCLB-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

C.I. Solvent Blue 35
CID 3766139
Solvent Blue 14
CID 75847
Solvent Blue 59
CID 81473
1-(5-(4-Morpholinyl)-2-nitrophenyl)ethanone
CID 3481687
N,N-diethyl-1-nitro-9,10-dioxo-9,10-dihydroanthracene-2-carboxamide
CID 610099
[2-(4-Morpholinyl)-5-nitrophenyl](phenyl)methanone
CID 2898037
2-Methylamino-5-nitrobenzophenone
CID 78661
3-[(2,4-Dimethylphenyl)amino]-1-(3-nitrophenyl)-1-propanone
CID 877490
2-(4-(4-Nitrophenyl)piperazin-1-yl)-1-phenylethanone
CID 2890514
(E)-3-(dimethylamino)-1-(5-morpholino-2-nitrophenyl)-2-propen-1-one
CID 6305584
1-{5-Fluoro-4-[4-(2-fluoro-4-nitrophenyl)-1-piperazinyl]-2-methylphenyl}ethanone
CID 2871886
(4-Chlorophenyl)[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]methanone
CID 2890932

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone?
The IUPAC name of (3,4-dimethylphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone (CID 2898713) is (3,4-dimethylphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone.
What is the SMILES notation for (3,4-dimethylphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone?
The canonical SMILES for (3,4-dimethylphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone is Cc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)cc1C.
What is the InChIKey of (3,4-dimethylphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone?
The InChIKey is XLFGZKSNBLRCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-14-6-7-16(12-15(14)2)20(23)18-13-17(22(24)25)8-9-19(18)21-10-4-3-5-11-21/h6-9,12-13H,3-5,10-11H2,1-2H3.
What are the key properties of (3,4-dimethylphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone?
(3,4-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 (3,4-dimethylphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone is sourced from PubChem (CID 2898713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).