4-[2-(2,5-dimethylphenyl)ethyl]-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine

C26H30N2O3 — CID 129136684

IUPAC4-[2-(2,5-dimethylphenyl)ethyl]-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine
SMILESCc1ccc(C)c(CCC2CCN(Cc3ccc(-c4ccccc4[N+](=O)[O-])o3)CC2)c1
InChIInChI=1S/C26H30N2O3/c1-19-7-8-20(2)22(17-19)10-9-21-13-15-27(16-14-21)18-23-11-12-26(31-23)24-5-3-4-6-25(24)28(29)30/h3-8,11-12,17,21H,9-10,13-16,18H2,1-2H3
InChIKeyAHYNESHHZSMBEH-UHFFFAOYSA-N
MW418.54 g/mol
LogP6.32
Rot. Bonds7

About 4-[2-(2,5-dimethylphenyl)ethyl]-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine

4-[2-(2,5-dimethylphenyl)ethyl]-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine (PubChem CID 129136684) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 4-[2-(2,5-dimethylphenyl)ethyl]-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine.

Molecular Properties

Compound Name4-[2-(2,5-dimethylphenyl)ethyl]-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine
PubChem CID129136684
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name4-[2-(2,5-dimethylphenyl)ethyl]-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine
SMILESCc1ccc(C)c(CCC2CCN(Cc3ccc(-c4ccccc4[N+](=O)[O-])o3)CC2)c1
InChIInChI=1S/C26H30N2O3/c1-19-7-8-20(2)22(17-19)10-9-21-13-15-27(16-14-21)18-23-11-12-26(31-23)24-5-3-4-6-25(24)28(29)30/h3-8,11-12,17,21H,9-10,13-16,18H2,1-2H3
InChIKeyAHYNESHHZSMBEH-UHFFFAOYSA-N
XLogP6.32
TPSA59.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 56.32
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

ethyl 1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine-4-carboxylate
CID 2845409
(3S)-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidin-3-ol
CID 7443091
1-(2-methoxyphenyl)-4-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperazine
CID 1375626
2-[(3R)-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidin-3-yl]acetamide
CID 97160294
2-[(3S)-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidin-3-yl]acetamide
CID 97160295
N,1-dimethyl-N-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidin-4-amine
CID 782059
5-methyl-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]pyridine-2,4-dione
CID 118944478
2-methyl-6-[[5-(2-nitrophenyl)furan-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24910650
[5-(2-nitrophenyl)furan-2-yl]methanamine
CID 82114007
2-[1-[(2-fluoro-3-nitrophenyl)methyl]piperidin-4-yl]-N-methylethanamine
CID 107350281
6-methyl-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine-3-carboxylic acid
CID 122124427
6-[[5-(2-nitrophenyl)furan-2-yl]methyl]-2-propyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24910659

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,5-dimethylphenyl)ethyl]-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine?
The IUPAC name of 4-[2-(2,5-dimethylphenyl)ethyl]-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine (CID 129136684) is 4-[2-(2,5-dimethylphenyl)ethyl]-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine.
What is the SMILES notation for 4-[2-(2,5-dimethylphenyl)ethyl]-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine?
The canonical SMILES for 4-[2-(2,5-dimethylphenyl)ethyl]-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine is Cc1ccc(C)c(CCC2CCN(Cc3ccc(-c4ccccc4[N+](=O)[O-])o3)CC2)c1.
What is the InChIKey of 4-[2-(2,5-dimethylphenyl)ethyl]-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine?
The InChIKey is AHYNESHHZSMBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-19-7-8-20(2)22(17-19)10-9-21-13-15-27(16-14-21)18-23-11-12-26(31-23)24-5-3-4-6-25(24)28(29)30/h3-8,11-12,17,21H,9-10,13-16,18H2,1-2H3.
What are the key properties of 4-[2-(2,5-dimethylphenyl)ethyl]-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine?
4-[2-(2,5-dimethylphenyl)ethyl]-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine has a molecular weight of 418.54 g/mol, XLogP of 6.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,5-dimethylphenyl)ethyl]-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine is sourced from PubChem (CID 129136684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).