1-[4-[3-[4-(methoxymethyl)piperidin-1-yl]-4-nitrophenoxy]phenyl]ethanone

C21H24N2O5 — CID 10362590

IUPAC1-[4-[3-[4-(methoxymethyl)piperidin-1-yl]-4-nitrophenoxy]phenyl]ethanone
SMILESCOCC1CCN(c2cc(Oc3ccc(C(C)=O)cc3)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H24N2O5/c1-15(24)17-3-5-18(6-4-17)28-19-7-8-20(23(25)26)21(13-19)22-11-9-16(10-12-22)14-27-2/h3-8,13,16H,9-12,14H2,1-2H3
InChIKeyUYZMRNXBHUIYIL-UHFFFAOYSA-N
MW384.43 g/mol
LogP4.45
Rot. Bonds7

About 1-[4-[3-[4-(methoxymethyl)piperidin-1-yl]-4-nitrophenoxy]phenyl]ethanone

1-[4-[3-[4-(methoxymethyl)piperidin-1-yl]-4-nitrophenoxy]phenyl]ethanone (PubChem CID 10362590) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 1-[4-[3-[4-(methoxymethyl)piperidin-1-yl]-4-nitrophenoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[4-(methoxymethyl)piperidin-1-yl]-4-nitrophenoxy]phenyl]ethanone
PubChem CID10362590
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name1-[4-[3-[4-(methoxymethyl)piperidin-1-yl]-4-nitrophenoxy]phenyl]ethanone
SMILESCOCC1CCN(c2cc(Oc3ccc(C(C)=O)cc3)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H24N2O5/c1-15(24)17-3-5-18(6-4-17)28-19-7-8-20(23(25)26)21(13-19)22-11-9-16(10-12-22)14-27-2/h3-8,13,16H,9-12,14H2,1-2H3
InChIKeyUYZMRNXBHUIYIL-UHFFFAOYSA-N
XLogP4.45
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.45
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'}

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Related Compounds

1-[4-[4-nitro-3-(4-propylpiperidin-1-yl)phenoxy]phenyl]hexan-1-one
CID 10003258
4-[3-(methoxymethyl)pyrrolidin-1-yl]-3-nitrobenzoic acid
CID 64597940
1-[2-[4-(methoxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone
CID 63973481
1-[5-[3-(methoxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone
CID 104613660
1-[5-[4-(2-carboxy-2-oxoethyl)phenoxy]-2-nitrophenyl]piperidine-4-carboxylic acid
CID 141094694
1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 43246167
5-[4-(methoxymethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115349384
1-[4-(4-methoxy-3-nitrophenoxy)phenyl]ethanone
CID 103201761
3-(4-ethylazepan-1-yl)-4-nitrobenzoic acid
CID 82768863
6-[4-(methoxymethyl)piperidin-1-yl]-5-nitropyridine-2-carboxylic acid
CID 114404163
(4-fluoro-3-nitrophenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 63977656
methyl 1-(5-methoxy-2-nitrophenyl)pyrrolidine-3-carboxylate
CID 79033589

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-(methoxymethyl)piperidin-1-yl]-4-nitrophenoxy]phenyl]ethanone?
The IUPAC name of 1-[4-[3-[4-(methoxymethyl)piperidin-1-yl]-4-nitrophenoxy]phenyl]ethanone (CID 10362590) is 1-[4-[3-[4-(methoxymethyl)piperidin-1-yl]-4-nitrophenoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[3-[4-(methoxymethyl)piperidin-1-yl]-4-nitrophenoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[3-[4-(methoxymethyl)piperidin-1-yl]-4-nitrophenoxy]phenyl]ethanone is COCC1CCN(c2cc(Oc3ccc(C(C)=O)cc3)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-[3-[4-(methoxymethyl)piperidin-1-yl]-4-nitrophenoxy]phenyl]ethanone?
The InChIKey is UYZMRNXBHUIYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-15(24)17-3-5-18(6-4-17)28-19-7-8-20(23(25)26)21(13-19)22-11-9-16(10-12-22)14-27-2/h3-8,13,16H,9-12,14H2,1-2H3.
What are the key properties of 1-[4-[3-[4-(methoxymethyl)piperidin-1-yl]-4-nitrophenoxy]phenyl]ethanone?
1-[4-[3-[4-(methoxymethyl)piperidin-1-yl]-4-nitrophenoxy]phenyl]ethanone has a molecular weight of 384.43 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-(methoxymethyl)piperidin-1-yl]-4-nitrophenoxy]phenyl]ethanone is sourced from PubChem (CID 10362590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).