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

C18H25N3O4 — CID 71144975

IUPAC1-[1-[4-(methoxymethyl)-2-nitrophenyl]piperidin-4-yl]piperidin-2-one
SMILESCOCc1ccc(N2CCC(N3CCCCC3=O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H25N3O4/c1-25-13-14-5-6-16(17(12-14)21(23)24)19-10-7-15(8-11-19)20-9-3-2-4-18(20)22/h5-6,12,15H,2-4,7-11,13H2,1H3
InChIKeyIHBHRFLKCJKESN-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.72
Rot. Bonds5

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

1-[1-[4-(methoxymethyl)-2-nitrophenyl]piperidin-4-yl]piperidin-2-one (PubChem CID 71144975) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-[1-[4-(methoxymethyl)-2-nitrophenyl]piperidin-4-yl]piperidin-2-one.

Molecular Properties

Compound Name1-[1-[4-(methoxymethyl)-2-nitrophenyl]piperidin-4-yl]piperidin-2-one
PubChem CID71144975
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name1-[1-[4-(methoxymethyl)-2-nitrophenyl]piperidin-4-yl]piperidin-2-one
SMILESCOCc1ccc(N2CCC(N3CCCCC3=O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H25N3O4/c1-25-13-14-5-6-16(17(12-14)21(23)24)19-10-7-15(8-11-19)20-9-3-2-4-18(20)22/h5-6,12,15H,2-4,7-11,13H2,1H3
InChIKeyIHBHRFLKCJKESN-UHFFFAOYSA-N
XLogP2.72
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.72
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

1-[1-[4-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]piperidin-2-one
CID 71145347
1-[4-(chloromethyl)-2-nitrophenyl]-4-methoxypiperidine
CID 43373094
1-[4-(bromomethyl)-2-nitrophenyl]-3-methoxy-4-methylpiperidine
CID 107085461
methyl 3-nitro-4-[4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]benzoate
CID 71145373
ethyl 2-nitro-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]benzoate
CID 86816649
1-[4-(chloromethyl)-2-nitrophenyl]-3-methoxy-4-methylpiperidine
CID 102965842
2-(3-nitro-4-pyrrolidin-1-ylphenyl)ethanamine
CID 170868552
1-[4-(bromomethyl)-2-nitrophenyl]-4,4-dimethylazepane
CID 107084112
[4-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]oxymethyl]phenyl]methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 23880101
4-(2-methoxyethoxy)-1-(4-methyl-2-nitrophenyl)piperidine
CID 133389723
1-ethyl-4-(methoxymethyl)-2-nitrobenzene
CID 12708566
4-(methoxymethyl)-1-[4-(methoxymethyl)-2-nitrophenoxy]-2-nitrobenzene
CID 174451307

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(methoxymethyl)-2-nitrophenyl]piperidin-4-yl]piperidin-2-one?
The IUPAC name of 1-[1-[4-(methoxymethyl)-2-nitrophenyl]piperidin-4-yl]piperidin-2-one (CID 71144975) is 1-[1-[4-(methoxymethyl)-2-nitrophenyl]piperidin-4-yl]piperidin-2-one.
What is the SMILES notation for 1-[1-[4-(methoxymethyl)-2-nitrophenyl]piperidin-4-yl]piperidin-2-one?
The canonical SMILES for 1-[1-[4-(methoxymethyl)-2-nitrophenyl]piperidin-4-yl]piperidin-2-one is COCc1ccc(N2CCC(N3CCCCC3=O)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[1-[4-(methoxymethyl)-2-nitrophenyl]piperidin-4-yl]piperidin-2-one?
The InChIKey is IHBHRFLKCJKESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-25-13-14-5-6-16(17(12-14)21(23)24)19-10-7-15(8-11-19)20-9-3-2-4-18(20)22/h5-6,12,15H,2-4,7-11,13H2,1H3.
What are the key properties of 1-[1-[4-(methoxymethyl)-2-nitrophenyl]piperidin-4-yl]piperidin-2-one?
1-[1-[4-(methoxymethyl)-2-nitrophenyl]piperidin-4-yl]piperidin-2-one has a molecular weight of 347.42 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(methoxymethyl)-2-nitrophenyl]piperidin-4-yl]piperidin-2-one is sourced from PubChem (CID 71144975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).