4-methyl-1-[4-(2-nitrophenoxy)butyl]piperidine;oxalic acid

C18H26N2O7 — CID 2888587

IUPAC4-methyl-1-[4-(2-nitrophenoxy)butyl]piperidine;oxalic acid
SMILESCC1CCN(CCCCOc2ccccc2[N+](=O)[O-])CC1.O=C(O)C(=O)O
InChIInChI=1S/C16H24N2O3.C2H2O4/c1-14-8-11-17(12-9-14)10-4-5-13-21-16-7-3-2-6-15(16)18(19)20;3-1(4)2(5)6/h2-3,6-7,14H,4-5,8-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyKIVSYHUCLJAPLB-UHFFFAOYSA-N
MW382.41 g/mol
LogP2.64
Rot. Bonds7

About 4-methyl-1-[4-(2-nitrophenoxy)butyl]piperidine;oxalic acid

4-methyl-1-[4-(2-nitrophenoxy)butyl]piperidine;oxalic acid (PubChem CID 2888587) has the molecular formula C18H26N2O7 and a molecular weight of 382.41 g/mol. Its IUPAC name is 4-methyl-1-[4-(2-nitrophenoxy)butyl]piperidine;oxalic acid.

Molecular Properties

Compound Name4-methyl-1-[4-(2-nitrophenoxy)butyl]piperidine;oxalic acid
PubChem CID2888587
Molecular FormulaC18H26N2O7
Molecular Weight382.41 g/mol
Exact Mass382.17
IUPAC Name4-methyl-1-[4-(2-nitrophenoxy)butyl]piperidine;oxalic acid
SMILESCC1CCN(CCCCOc2ccccc2[N+](=O)[O-])CC1.O=C(O)C(=O)O
InChIInChI=1S/C16H24N2O3.C2H2O4/c1-14-8-11-17(12-9-14)10-4-5-13-21-16-7-3-2-6-15(16)18(19)20;3-1(4)2(5)6/h2-3,6-7,14H,4-5,8-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyKIVSYHUCLJAPLB-UHFFFAOYSA-N
XLogP2.64
TPSA130.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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

4-[2-(2-Nitrophenoxy)ethyl]morpholine
CID 867361
4-(3-(2-Nitrophenoxy)propyl)morpholine
CID 2232477
3-Methyl-1-[3-(4-nitrophenoxy)propyl]piperidine oxalate
CID 2934328
1-[4-(2-Nitrophenoxy)butyl]piperidine
CID 2238088
4-Methyl-1-[4-(4-nitrophenoxy)butyl]piperidine
CID 2270709
4-[2-(3-Methyl-4-nitrophenoxy)ethyl]morpholine oxalate
CID 2922244
N-(tert-butyl)-4-(4-methyl-2-nitrophenoxy)-1-butanamine oxalate
CID 2922283
4-[3-(4-Methyl-2-nitrophenoxy)propyl]morpholine oxalate
CID 2922754
Tert-butyl{2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl}amine oxalate
CID 2922888
N-{2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl}-1-butanamine oxalate
CID 2923154
1-{2-[2-(4-Methyl-2-nitrophenoxy)ethoxy]ethyl}piperidine oxalate
CID 2923378
(3-Methoxypropyl)[2-(4-methyl-2-nitrophenoxy)ethyl]amine oxalate
CID 2923493

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[4-(2-nitrophenoxy)butyl]piperidine;oxalic acid?
The IUPAC name of 4-methyl-1-[4-(2-nitrophenoxy)butyl]piperidine;oxalic acid (CID 2888587) is 4-methyl-1-[4-(2-nitrophenoxy)butyl]piperidine;oxalic acid.
What is the SMILES notation for 4-methyl-1-[4-(2-nitrophenoxy)butyl]piperidine;oxalic acid?
The canonical SMILES for 4-methyl-1-[4-(2-nitrophenoxy)butyl]piperidine;oxalic acid is CC1CCN(CCCCOc2ccccc2[N+](=O)[O-])CC1.O=C(O)C(=O)O.
What is the InChIKey of 4-methyl-1-[4-(2-nitrophenoxy)butyl]piperidine;oxalic acid?
The InChIKey is KIVSYHUCLJAPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3.C2H2O4/c1-14-8-11-17(12-9-14)10-4-5-13-21-16-7-3-2-6-15(16)18(19)20;3-1(4)2(5)6/h2-3,6-7,14H,4-5,8-13H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 4-methyl-1-[4-(2-nitrophenoxy)butyl]piperidine;oxalic acid?
4-methyl-1-[4-(2-nitrophenoxy)butyl]piperidine;oxalic acid has a molecular weight of 382.41 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[4-(2-nitrophenoxy)butyl]piperidine;oxalic acid is sourced from PubChem (CID 2888587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).