1-[3-nitro-4-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]phenyl]ethanone

C18H24N2O5 — CID 133453177

IUPAC1-[3-nitro-4-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCC(OCC3CCOC3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H24N2O5/c1-13(21)15-2-3-17(18(10-15)20(22)23)19-7-4-16(5-8-19)25-12-14-6-9-24-11-14/h2-3,10,14,16H,4-9,11-12H2,1H3
InChIKeyLMBWWNXTIHVTGP-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.82
Rot. Bonds6

About 1-[3-nitro-4-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]phenyl]ethanone

1-[3-nitro-4-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]phenyl]ethanone (PubChem CID 133453177) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is 1-[3-nitro-4-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-nitro-4-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]phenyl]ethanone
PubChem CID133453177
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name1-[3-nitro-4-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCC(OCC3CCOC3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H24N2O5/c1-13(21)15-2-3-17(18(10-15)20(22)23)19-7-4-16(5-8-19)25-12-14-6-9-24-11-14/h2-3,10,14,16H,4-9,11-12H2,1H3
InChIKeyLMBWWNXTIHVTGP-UHFFFAOYSA-N
XLogP2.82
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[3-nitro-4-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-nitro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile
CID 133453092
1-(3-methyl-2-nitrophenyl)-4-[[(3R)-oxolan-3-yl]methoxy]piperidine
CID 100641385
1-(3-methyl-2-nitrophenyl)-4-[[(3S)-oxolan-3-yl]methoxy]piperidine
CID 100641373
1-(2-chloro-4-nitrophenyl)-4-(oxolan-3-ylmethoxy)piperidine
CID 133453040
1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 43246167
1-[3-nitro-4-(4-propan-2-ylpiperidin-1-yl)phenyl]ethanone
CID 103703802
4-(4-acetylpiperazin-1-yl)-3-nitro-N-(oxolan-3-ylmethyl)benzamide
CID 55659275
6-nitro-7-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]-3H-quinazolin-4-one
CID 137257777
5-bromo-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile
CID 133453110
[4-(4-ethoxypiperidin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 133271350
1-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 26437045
1-[4-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 36730016

Frequently Asked Questions

What is the IUPAC name of 1-[3-nitro-4-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[3-nitro-4-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]phenyl]ethanone (CID 133453177) is 1-[3-nitro-4-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-nitro-4-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-nitro-4-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCC(OCC3CCOC3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[3-nitro-4-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]phenyl]ethanone?
The InChIKey is LMBWWNXTIHVTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-13(21)15-2-3-17(18(10-15)20(22)23)19-7-4-16(5-8-19)25-12-14-6-9-24-11-14/h2-3,10,14,16H,4-9,11-12H2,1H3.
What are the key properties of 1-[3-nitro-4-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]phenyl]ethanone?
1-[3-nitro-4-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]phenyl]ethanone has a molecular weight of 348.40 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-nitro-4-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]phenyl]ethanone is sourced from PubChem (CID 133453177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).