1-[3-(2-nitro-5-phenylmethoxyphenoxy)propyl]piperidine

C21H26N2O4 — CID 174719912

IUPAC1-[3-(2-nitro-5-phenylmethoxyphenoxy)propyl]piperidine
SMILESO=[N+]([O-])c1ccc(OCc2ccccc2)cc1OCCCN1CCCCC1
InChIInChI=1S/C21H26N2O4/c24-23(25)20-11-10-19(27-17-18-8-3-1-4-9-18)16-21(20)26-15-7-14-22-12-5-2-6-13-22/h1,3-4,8-11,16H,2,5-7,12-15,17H2
InChIKeyOTVYZVJZXGVCBF-UHFFFAOYSA-N
MW370.45 g/mol
LogP4.43
Rot. Bonds9

About 1-[3-(2-nitro-5-phenylmethoxyphenoxy)propyl]piperidine

1-[3-(2-nitro-5-phenylmethoxyphenoxy)propyl]piperidine (PubChem CID 174719912) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 1-[3-(2-nitro-5-phenylmethoxyphenoxy)propyl]piperidine.

Molecular Properties

Compound Name1-[3-(2-nitro-5-phenylmethoxyphenoxy)propyl]piperidine
PubChem CID174719912
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name1-[3-(2-nitro-5-phenylmethoxyphenoxy)propyl]piperidine
SMILESO=[N+]([O-])c1ccc(OCc2ccccc2)cc1OCCCN1CCCCC1
InChIInChI=1S/C21H26N2O4/c24-23(25)20-11-10-19(27-17-18-8-3-1-4-9-18)16-21(20)26-15-7-14-22-12-5-2-6-13-22/h1,3-4,8-11,16H,2,5-7,12-15,17H2
InChIKeyOTVYZVJZXGVCBF-UHFFFAOYSA-N
XLogP4.43
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-methyl-1-[4-nitro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine
CID 62116382
ethane;1-[3-(3-methyl-4-nitrophenoxy)propyl]pyrrolidine
CID 142047773
1-[4-(3-methyl-4-nitrophenoxy)butyl]pyrrolidine
CID 2299903
2-nitro-5-(2-piperidin-1-ylethoxy)benzoic acid
CID 61102111
2-(chloromethyl)-1-nitro-4-phenylmethoxybenzene
CID 11832719
dimethyl sulfate;4-methyl-4-[2-(2-nitro-5-phenylmethoxyphenoxy)ethyl]morpholin-4-ium;methyl sulfate;4-[2-(2-nitro-5-phenylmethoxyphenoxy)ethyl]morpholine;oxolane
CID 159842012
4-nitro-2-(3-piperidin-1-ylpropoxy)benzoic acid
CID 158404682
1-benzyl-4-[2-[2-(5-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine
CID 2976731
2-(2-nitro-5-phenylmethoxyphenyl)acetyl chloride
CID 87823610
4-[3-(2-nitrophenoxy)propyl]morpholine
CID 2232477
1-[3-(4-nitrophenoxy)propyl]pyrrolidine
CID 2232563
CID 68839040
CID 68839040

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-nitro-5-phenylmethoxyphenoxy)propyl]piperidine?
The IUPAC name of 1-[3-(2-nitro-5-phenylmethoxyphenoxy)propyl]piperidine (CID 174719912) is 1-[3-(2-nitro-5-phenylmethoxyphenoxy)propyl]piperidine.
What is the SMILES notation for 1-[3-(2-nitro-5-phenylmethoxyphenoxy)propyl]piperidine?
The canonical SMILES for 1-[3-(2-nitro-5-phenylmethoxyphenoxy)propyl]piperidine is O=[N+]([O-])c1ccc(OCc2ccccc2)cc1OCCCN1CCCCC1.
What is the InChIKey of 1-[3-(2-nitro-5-phenylmethoxyphenoxy)propyl]piperidine?
The InChIKey is OTVYZVJZXGVCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c24-23(25)20-11-10-19(27-17-18-8-3-1-4-9-18)16-21(20)26-15-7-14-22-12-5-2-6-13-22/h1,3-4,8-11,16H,2,5-7,12-15,17H2.
What are the key properties of 1-[3-(2-nitro-5-phenylmethoxyphenoxy)propyl]piperidine?
1-[3-(2-nitro-5-phenylmethoxyphenoxy)propyl]piperidine has a molecular weight of 370.45 g/mol, XLogP of 4.43, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-nitro-5-phenylmethoxyphenoxy)propyl]piperidine is sourced from PubChem (CID 174719912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).