[4-(2-methoxyphenyl)piperidin-1-yl]-(3-nitrophenyl)methanone

C19H20N2O4 — CID 2728024

IUPAC[4-(2-methoxyphenyl)piperidin-1-yl]-(3-nitrophenyl)methanone
SMILESCOc1ccccc1C1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H20N2O4/c1-25-18-8-3-2-7-17(18)14-9-11-20(12-10-14)19(22)15-5-4-6-16(13-15)21(23)24/h2-8,13-14H,9-12H2,1H3
InChIKeyMLIAXWZUBVVWNA-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.62
Rot. Bonds4

About [4-(2-methoxyphenyl)piperidin-1-yl]-(3-nitrophenyl)methanone

[4-(2-methoxyphenyl)piperidin-1-yl]-(3-nitrophenyl)methanone (PubChem CID 2728024) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is [4-(2-methoxyphenyl)piperidin-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(2-methoxyphenyl)piperidin-1-yl]-(3-nitrophenyl)methanone
PubChem CID2728024
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name[4-(2-methoxyphenyl)piperidin-1-yl]-(3-nitrophenyl)methanone
SMILESCOc1ccccc1C1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H20N2O4/c1-25-18-8-3-2-7-17(18)14-9-11-20(12-10-14)19(22)15-5-4-6-16(13-15)21(23)24/h2-8,13-14H,9-12H2,1H3
InChIKeyMLIAXWZUBVVWNA-UHFFFAOYSA-N
XLogP3.62
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.62
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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Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyphenyl)piperidin-1-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [4-(2-methoxyphenyl)piperidin-1-yl]-(3-nitrophenyl)methanone (CID 2728024) is [4-(2-methoxyphenyl)piperidin-1-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [4-(2-methoxyphenyl)piperidin-1-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [4-(2-methoxyphenyl)piperidin-1-yl]-(3-nitrophenyl)methanone is COc1ccccc1C1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of [4-(2-methoxyphenyl)piperidin-1-yl]-(3-nitrophenyl)methanone?
The InChIKey is MLIAXWZUBVVWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-25-18-8-3-2-7-17(18)14-9-11-20(12-10-14)19(22)15-5-4-6-16(13-15)21(23)24/h2-8,13-14H,9-12H2,1H3.
What are the key properties of [4-(2-methoxyphenyl)piperidin-1-yl]-(3-nitrophenyl)methanone?
[4-(2-methoxyphenyl)piperidin-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 340.38 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyphenyl)piperidin-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 2728024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).