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

C19H28N2O7 — CID 2935523

IUPAC3-methyl-1-[4-(4-methyl-2-nitrophenoxy)butyl]piperidine;oxalic acid
SMILESCc1ccc(OCCCCN2CCCC(C)C2)c([N+](=O)[O-])c1.O=C(O)C(=O)O
InChIInChI=1S/C17H26N2O3.C2H2O4/c1-14-7-8-17(16(12-14)19(20)21)22-11-4-3-9-18-10-5-6-15(2)13-18;3-1(4)2(5)6/h7-8,12,15H,3-6,9-11,13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyWPTNWHKCTWYYNF-UHFFFAOYSA-N
MW396.44 g/mol
LogP2.95
Rot. Bonds7

About 3-methyl-1-[4-(4-methyl-2-nitrophenoxy)butyl]piperidine;oxalic acid

3-methyl-1-[4-(4-methyl-2-nitrophenoxy)butyl]piperidine;oxalic acid (PubChem CID 2935523) has the molecular formula C19H28N2O7 and a molecular weight of 396.44 g/mol. Its IUPAC name is 3-methyl-1-[4-(4-methyl-2-nitrophenoxy)butyl]piperidine;oxalic acid.

Molecular Properties

Compound Name3-methyl-1-[4-(4-methyl-2-nitrophenoxy)butyl]piperidine;oxalic acid
PubChem CID2935523
Molecular FormulaC19H28N2O7
Molecular Weight396.44 g/mol
Exact Mass396.19
IUPAC Name3-methyl-1-[4-(4-methyl-2-nitrophenoxy)butyl]piperidine;oxalic acid
SMILESCc1ccc(OCCCCN2CCCC(C)C2)c([N+](=O)[O-])c1.O=C(O)C(=O)O
InChIInChI=1S/C17H26N2O3.C2H2O4/c1-14-7-8-17(16(12-14)19(20)21)22-11-4-3-9-18-10-5-6-15(2)13-18;3-1(4)2(5)6/h7-8,12,15H,3-6,9-11,13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyWPTNWHKCTWYYNF-UHFFFAOYSA-N
XLogP2.95
TPSA130.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.95
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

Ethanol, 2,2'-((4-butoxy-3-nitrobenzyl)imino)di-, hydrochloride
CID 3060242
3-Methyl-1-[3-(4-nitrophenoxy)propyl]piperidine oxalate
CID 2934328
Ethanol, 2,2'-((4-ethoxy-3-nitrobenzyl)imino)di-, hydrochloride
CID 2952712
N-[4-(4-methyl-2-nitrophenoxy)butyl]-2-propen-1-amine
CID 2296969
1-Methyl-4-{2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl}piperazine
CID 2582700
4-Methyl-1-[4-(2-nitrophenoxy)butyl]piperidine oxalate
CID 2888587
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
1-[2-(3-Methyl-4-nitrophenoxy)ethyl]pyrrolidine oxalate
CID 2922937
N-{2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl}-1-butanamine oxalate
CID 2923154

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(4-methyl-2-nitrophenoxy)butyl]piperidine;oxalic acid?
The IUPAC name of 3-methyl-1-[4-(4-methyl-2-nitrophenoxy)butyl]piperidine;oxalic acid (CID 2935523) is 3-methyl-1-[4-(4-methyl-2-nitrophenoxy)butyl]piperidine;oxalic acid.
What is the SMILES notation for 3-methyl-1-[4-(4-methyl-2-nitrophenoxy)butyl]piperidine;oxalic acid?
The canonical SMILES for 3-methyl-1-[4-(4-methyl-2-nitrophenoxy)butyl]piperidine;oxalic acid is Cc1ccc(OCCCCN2CCCC(C)C2)c([N+](=O)[O-])c1.O=C(O)C(=O)O.
What is the InChIKey of 3-methyl-1-[4-(4-methyl-2-nitrophenoxy)butyl]piperidine;oxalic acid?
The InChIKey is WPTNWHKCTWYYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3.C2H2O4/c1-14-7-8-17(16(12-14)19(20)21)22-11-4-3-9-18-10-5-6-15(2)13-18;3-1(4)2(5)6/h7-8,12,15H,3-6,9-11,13H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 3-methyl-1-[4-(4-methyl-2-nitrophenoxy)butyl]piperidine;oxalic acid?
3-methyl-1-[4-(4-methyl-2-nitrophenoxy)butyl]piperidine;oxalic acid has a molecular weight of 396.44 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(4-methyl-2-nitrophenoxy)butyl]piperidine;oxalic acid is sourced from PubChem (CID 2935523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).