azepan-1-yl-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanone

C20H29N3O3 — CID 55828744

IUPACazepan-1-yl-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1)N1CCCCCC1
InChIInChI=1S/C20H29N3O3/c24-20(22-12-3-1-2-4-13-22)18-10-15-21(16-11-18)14-9-17-5-7-19(8-6-17)23(25)26/h5-8,18H,1-4,9-16H2
InChIKeyJEISZVHEPYQTNG-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.25
Rot. Bonds5

About azepan-1-yl-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanone

azepan-1-yl-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanone (PubChem CID 55828744) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is azepan-1-yl-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanone
PubChem CID55828744
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Nameazepan-1-yl-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1)N1CCCCCC1
InChIInChI=1S/C20H29N3O3/c24-20(22-12-3-1-2-4-13-22)18-10-15-21(16-11-18)14-9-17-5-7-19(8-6-17)23(25)26/h5-8,18H,1-4,9-16H2
InChIKeyJEISZVHEPYQTNG-UHFFFAOYSA-N
XLogP3.25
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.25
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

1-[2-(4-nitrophenyl)ethyl]pyrrolidine
CID 10536901
1-[2-(4-nitrophenyl)ethyl]piperidin-4-amine;hydrochloride
CID 119907439
N-methyl-1-[2-(4-nitrophenyl)ethyl]piperidin-4-amine
CID 119923248
1-[2-(4-nitrophenyl)ethyl]piperidine-4-carbonitrile
CID 48939342
[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-cyclohexylmethanone
CID 113074560
(3R)-1-[2-(4-nitrophenyl)ethyl]piperidin-3-amine
CID 102977402
1-(azetidin-1-yl)-3-(4-nitrophenyl)propan-1-one
CID 69030579
2-(4-nitrophenyl)-1-piperidin-1-ylethanone
CID 3594276
1-[2-(4-bromophenyl)ethyl]-4-[2-(4-nitrophenyl)ethyl]piperazine
CID 67513412
[1-[2-(3-methylphenyl)ethyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 174727884
1-[2-(4-nitrophenyl)ethyl]piperidin-3-amine;hydrochloride
CID 119909999
1-(3,5-dimethylpiperidin-1-yl)-2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethanone
CID 60505162

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanone (CID 55828744) is azepan-1-yl-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanone is O=C(C1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanone?
The InChIKey is JEISZVHEPYQTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3/c24-20(22-12-3-1-2-4-13-22)18-10-15-21(16-11-18)14-9-17-5-7-19(8-6-17)23(25)26/h5-8,18H,1-4,9-16H2.
What are the key properties of azepan-1-yl-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanone?
azepan-1-yl-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanone has a molecular weight of 359.47 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanone is sourced from PubChem (CID 55828744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).