[4-(4-ethoxypiperidin-1-yl)-3-nitrophenyl]-phenylmethanone

C20H22N2O4 — CID 133271350

IUPAC[4-(4-ethoxypiperidin-1-yl)-3-nitrophenyl]-phenylmethanone
SMILESCCOC1CCN(c2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H22N2O4/c1-2-26-17-10-12-21(13-11-17)18-9-8-16(14-19(18)22(24)25)20(23)15-6-4-3-5-7-15/h3-9,14,17H,2,10-13H2,1H3
InChIKeyKQLJDDNRZSZQNC-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.83
Rot. Bonds6

About [4-(4-ethoxypiperidin-1-yl)-3-nitrophenyl]-phenylmethanone

[4-(4-ethoxypiperidin-1-yl)-3-nitrophenyl]-phenylmethanone (PubChem CID 133271350) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is [4-(4-ethoxypiperidin-1-yl)-3-nitrophenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-(4-ethoxypiperidin-1-yl)-3-nitrophenyl]-phenylmethanone
PubChem CID133271350
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name[4-(4-ethoxypiperidin-1-yl)-3-nitrophenyl]-phenylmethanone
SMILESCCOC1CCN(c2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H22N2O4/c1-2-26-17-10-12-21(13-11-17)18-9-8-16(14-19(18)22(24)25)20(23)15-6-4-3-5-7-15/h3-9,14,17H,2,10-13H2,1H3
InChIKeyKQLJDDNRZSZQNC-UHFFFAOYSA-N
XLogP3.83
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-ethoxy-1-(2-nitrophenyl)piperidine
CID 133271369
[4-(3-methylpyrrolidin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 86879062
1-(4-benzoyl-2-nitrophenyl)-N-methylpiperidine-4-carboxamide
CID 24567410
1-[4-(4-benzoyl-2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 133285421
[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-phenylmethanone
CID 7123985
[4-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 47087227
[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 9311225
[4-[4-(4-methylbenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 60505996
1-[4-(4-benzoylpiperidin-1-yl)-3-nitrophenyl]ethanone
CID 2740758
[4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 60598827
[4-[3-(1-hydroxyethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 133397814
[4-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 36724783

Frequently Asked Questions

What is the IUPAC name of [4-(4-ethoxypiperidin-1-yl)-3-nitrophenyl]-phenylmethanone?
The IUPAC name of [4-(4-ethoxypiperidin-1-yl)-3-nitrophenyl]-phenylmethanone (CID 133271350) is [4-(4-ethoxypiperidin-1-yl)-3-nitrophenyl]-phenylmethanone.
What is the SMILES notation for [4-(4-ethoxypiperidin-1-yl)-3-nitrophenyl]-phenylmethanone?
The canonical SMILES for [4-(4-ethoxypiperidin-1-yl)-3-nitrophenyl]-phenylmethanone is CCOC1CCN(c2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of [4-(4-ethoxypiperidin-1-yl)-3-nitrophenyl]-phenylmethanone?
The InChIKey is KQLJDDNRZSZQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-2-26-17-10-12-21(13-11-17)18-9-8-16(14-19(18)22(24)25)20(23)15-6-4-3-5-7-15/h3-9,14,17H,2,10-13H2,1H3.
What are the key properties of [4-(4-ethoxypiperidin-1-yl)-3-nitrophenyl]-phenylmethanone?
[4-(4-ethoxypiperidin-1-yl)-3-nitrophenyl]-phenylmethanone has a molecular weight of 354.41 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethoxypiperidin-1-yl)-3-nitrophenyl]-phenylmethanone is sourced from PubChem (CID 133271350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).