(4-methylphenyl)-[3-[(3-nitrophenyl)methoxy]piperidin-1-yl]methanone

C20H22N2O4 — CID 46028932

IUPAC(4-methylphenyl)-[3-[(3-nitrophenyl)methoxy]piperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCCC(OCc3cccc([N+](=O)[O-])c3)C2)cc1
InChIInChI=1S/C20H22N2O4/c1-15-7-9-17(10-8-15)20(23)21-11-3-6-19(13-21)26-14-16-4-2-5-18(12-16)22(24)25/h2,4-5,7-10,12,19H,3,6,11,13-14H2,1H3
InChIKeyDDOLPNKRAFKZPX-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.72
Rot. Bonds5

About (4-methylphenyl)-[3-[(3-nitrophenyl)methoxy]piperidin-1-yl]methanone

(4-methylphenyl)-[3-[(3-nitrophenyl)methoxy]piperidin-1-yl]methanone (PubChem CID 46028932) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (4-methylphenyl)-[3-[(3-nitrophenyl)methoxy]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-methylphenyl)-[3-[(3-nitrophenyl)methoxy]piperidin-1-yl]methanone
PubChem CID46028932
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(4-methylphenyl)-[3-[(3-nitrophenyl)methoxy]piperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCCC(OCc3cccc([N+](=O)[O-])c3)C2)cc1
InChIInChI=1S/C20H22N2O4/c1-15-7-9-17(10-8-15)20(23)21-11-3-6-19(13-21)26-14-16-4-2-5-18(12-16)22(24)25/h2,4-5,7-10,12,19H,3,6,11,13-14H2,1H3
InChIKeyDDOLPNKRAFKZPX-UHFFFAOYSA-N
XLogP3.72
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 ≤ 53.72
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'}

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Related Compounds

[3-[(3-fluorophenyl)methoxy]piperidin-1-yl]-(4-nitrophenyl)methanone
CID 42844155
[3-[(3-fluorophenyl)methoxy]piperidin-1-yl]-(4-methylphenyl)methanone
CID 42844148
[3-[(3-chlorophenyl)methoxy]piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 46028783
1,3-benzodioxol-5-yl-[(3S)-3-[(3-methylphenyl)methoxy]piperidin-1-yl]methanone
CID 93223383
1-(cyclohexyloxymethyl)-3-nitrobenzene
CID 11264832
(3-chlorophenyl)-[3-[(3-chlorophenyl)methoxy]piperidin-1-yl]methanone
CID 46028796
[(3R)-3-[(2,4-difluorophenyl)methoxy]piperidin-1-yl]-(4-nitrophenyl)methanone
CID 93223537
[(3S)-3-[(3,4-difluorophenyl)methoxy]piperidin-1-yl]-(3-methylphenyl)methanone
CID 93223584
methyl 1-(3-nitrobenzoyl)piperidine-3-carboxylate
CID 78919014
(4-chlorophenyl)-[(3S)-3-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone
CID 93223653
(3-bromophenyl)-[(3S)-3-[(3-methoxyphenyl)methoxy]piperidin-1-yl]methanone
CID 93223609
(4-nitrophenyl)-(4-phenylmethoxypiperidin-1-yl)methanone
CID 12806999

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[3-[(3-nitrophenyl)methoxy]piperidin-1-yl]methanone?
The IUPAC name of (4-methylphenyl)-[3-[(3-nitrophenyl)methoxy]piperidin-1-yl]methanone (CID 46028932) is (4-methylphenyl)-[3-[(3-nitrophenyl)methoxy]piperidin-1-yl]methanone.
What is the SMILES notation for (4-methylphenyl)-[3-[(3-nitrophenyl)methoxy]piperidin-1-yl]methanone?
The canonical SMILES for (4-methylphenyl)-[3-[(3-nitrophenyl)methoxy]piperidin-1-yl]methanone is Cc1ccc(C(=O)N2CCCC(OCc3cccc([N+](=O)[O-])c3)C2)cc1.
What is the InChIKey of (4-methylphenyl)-[3-[(3-nitrophenyl)methoxy]piperidin-1-yl]methanone?
The InChIKey is DDOLPNKRAFKZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-15-7-9-17(10-8-15)20(23)21-11-3-6-19(13-21)26-14-16-4-2-5-18(12-16)22(24)25/h2,4-5,7-10,12,19H,3,6,11,13-14H2,1H3.
What are the key properties of (4-methylphenyl)-[3-[(3-nitrophenyl)methoxy]piperidin-1-yl]methanone?
(4-methylphenyl)-[3-[(3-nitrophenyl)methoxy]piperidin-1-yl]methanone has a molecular weight of 354.41 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[3-[(3-nitrophenyl)methoxy]piperidin-1-yl]methanone is sourced from PubChem (CID 46028932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).