4-(4-nitrophenoxy)-4-phenyl-1-(3-phenylpropyl)piperidine

C26H28N2O3 — CID 20536583

IUPAC4-(4-nitrophenoxy)-4-phenyl-1-(3-phenylpropyl)piperidine
SMILESO=[N+]([O-])c1ccc(OC2(c3ccccc3)CCN(CCCc3ccccc3)CC2)cc1
InChIInChI=1S/C26H28N2O3/c29-28(30)24-13-15-25(16-14-24)31-26(23-11-5-2-6-12-23)17-20-27(21-18-26)19-7-10-22-8-3-1-4-9-22/h1-6,8-9,11-16H,7,10,17-21H2
InChIKeyNHHZUKVBGVQCQP-UHFFFAOYSA-N
MW416.52 g/mol
LogP5.60
Rot. Bonds8

About 4-(4-nitrophenoxy)-4-phenyl-1-(3-phenylpropyl)piperidine

4-(4-nitrophenoxy)-4-phenyl-1-(3-phenylpropyl)piperidine (PubChem CID 20536583) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is 4-(4-nitrophenoxy)-4-phenyl-1-(3-phenylpropyl)piperidine.

Molecular Properties

Compound Name4-(4-nitrophenoxy)-4-phenyl-1-(3-phenylpropyl)piperidine
PubChem CID20536583
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name4-(4-nitrophenoxy)-4-phenyl-1-(3-phenylpropyl)piperidine
SMILESO=[N+]([O-])c1ccc(OC2(c3ccccc3)CCN(CCCc3ccccc3)CC2)cc1
InChIInChI=1S/C26H28N2O3/c29-28(30)24-13-15-25(16-14-24)31-26(23-11-5-2-6-12-23)17-20-27(21-18-26)19-7-10-22-8-3-1-4-9-22/h1-6,8-9,11-16H,7,10,17-21H2
InChIKeyNHHZUKVBGVQCQP-UHFFFAOYSA-N
XLogP5.60
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-(4-nitrophenoxy)-1-(2-phenoxyethyl)-3-phenylpyrrolidine
CID 121418520
1-[4-(4-nitrophenoxy)-4-phenylpiperidin-1-yl]ethanone
CID 14649986
1-(4-nitrophenoxy)-3-[4-(3-phenylpropyl)piperazin-1-yl]propan-2-ol
CID 3856079
4-(4-chlorophenoxy)-1-(3-phenylpropyl)piperidine-4-carboxylic acid
CID 70736989
4,4-difluoro-1-[2-(4-nitrophenyl)ethyl]piperidine
CID 25223383
(3R,4S)-3,4-dimethyl-1-[2-(4-nitrophenyl)ethyl]-4-phenylpiperidine;hydrochloride
CID 70588703
[4-methyl-1-(3-phenylpropyl)piperidin-4-yl]methanamine
CID 107160658
1-[3-(4-nitrophenoxy)propyl]pyrrolidine
CID 2232563
1'-[2-(4-nitrophenyl)ethyl]spiro[1,3-benzoxathiole-2,4'-piperidine]
CID 67726112
2-methyl-3-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]-5,5-diphenylimidazol-4-one
CID 10031442
(4-nitrophenyl) N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]carbamate
CID 176617191
1-[2-(4-nitrophenyl)ethyl]pyrrolidine
CID 10536901

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenoxy)-4-phenyl-1-(3-phenylpropyl)piperidine?
The IUPAC name of 4-(4-nitrophenoxy)-4-phenyl-1-(3-phenylpropyl)piperidine (CID 20536583) is 4-(4-nitrophenoxy)-4-phenyl-1-(3-phenylpropyl)piperidine.
What is the SMILES notation for 4-(4-nitrophenoxy)-4-phenyl-1-(3-phenylpropyl)piperidine?
The canonical SMILES for 4-(4-nitrophenoxy)-4-phenyl-1-(3-phenylpropyl)piperidine is O=[N+]([O-])c1ccc(OC2(c3ccccc3)CCN(CCCc3ccccc3)CC2)cc1.
What is the InChIKey of 4-(4-nitrophenoxy)-4-phenyl-1-(3-phenylpropyl)piperidine?
The InChIKey is NHHZUKVBGVQCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3/c29-28(30)24-13-15-25(16-14-24)31-26(23-11-5-2-6-12-23)17-20-27(21-18-26)19-7-10-22-8-3-1-4-9-22/h1-6,8-9,11-16H,7,10,17-21H2.
What are the key properties of 4-(4-nitrophenoxy)-4-phenyl-1-(3-phenylpropyl)piperidine?
4-(4-nitrophenoxy)-4-phenyl-1-(3-phenylpropyl)piperidine has a molecular weight of 416.52 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenoxy)-4-phenyl-1-(3-phenylpropyl)piperidine is sourced from PubChem (CID 20536583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).