1-[2-[4-(methoxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone

C15H20N2O4 — CID 63973481

IUPAC1-[2-[4-(methoxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone
SMILESCOCC1CCN(c2ccc([N+](=O)[O-])cc2C(C)=O)CC1
InChIInChI=1S/C15H20N2O4/c1-11(18)14-9-13(17(19)20)3-4-15(14)16-7-5-12(6-8-16)10-21-2/h3-4,9,12H,5-8,10H2,1-2H3
InChIKeyQHIVVNXOEPKTBC-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.66
Rot. Bonds5

About 1-[2-[4-(methoxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone

1-[2-[4-(methoxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone (PubChem CID 63973481) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 1-[2-[4-(methoxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[2-[4-(methoxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone
PubChem CID63973481
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name1-[2-[4-(methoxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone
SMILESCOCC1CCN(c2ccc([N+](=O)[O-])cc2C(C)=O)CC1
InChIInChI=1S/C15H20N2O4/c1-11(18)14-9-13(17(19)20)3-4-15(14)16-7-5-12(6-8-16)10-21-2/h3-4,9,12H,5-8,10H2,1-2H3
InChIKeyQHIVVNXOEPKTBC-UHFFFAOYSA-N
XLogP2.66
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-[2-[4-(hydroxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone
CID 62873398
1-[2-(3-methoxypyrrolidin-1-yl)-5-nitrophenyl]ethanone
CID 103534380
2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-nitrobenzoic acid
CID 64596923
2-(4-methoxycarbonylpiperidin-1-yl)-5-nitrobenzoic acid
CID 91687161
1-[5-[3-(methoxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone
CID 104613660
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzoic acid
CID 26597780
1-[4-[3-[4-(methoxymethyl)piperidin-1-yl]-4-nitrophenoxy]phenyl]ethanone
CID 10362590
2-[4-(methoxymethyl)piperidin-1-yl]benzoic acid
CID 63971544
1-(2-acetyl-4-nitrophenyl)-1,4-diazepan-5-one
CID 63002704
2-[3-(methylaminomethyl)pyrrolidin-1-yl]-5-nitrobenzamide
CID 63267846
2-[4-(methoxymethyl)piperidin-1-yl]-1-(4-nitrophenyl)ethanone
CID 63970962
1-[2-[2-(hydroxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone
CID 62873749

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(methoxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone?
The IUPAC name of 1-[2-[4-(methoxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone (CID 63973481) is 1-[2-[4-(methoxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone.
What is the SMILES notation for 1-[2-[4-(methoxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone?
The canonical SMILES for 1-[2-[4-(methoxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone is COCC1CCN(c2ccc([N+](=O)[O-])cc2C(C)=O)CC1.
What is the InChIKey of 1-[2-[4-(methoxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone?
The InChIKey is QHIVVNXOEPKTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-11(18)14-9-13(17(19)20)3-4-15(14)16-7-5-12(6-8-16)10-21-2/h3-4,9,12H,5-8,10H2,1-2H3.
What are the key properties of 1-[2-[4-(methoxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone?
1-[2-[4-(methoxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone has a molecular weight of 292.34 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(methoxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone is sourced from PubChem (CID 63973481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).