1-benzyl-4-[3-(5-methoxy-2-nitrophenyl)propyl]piperidine

C22H28N2O3 — CID 58181207

IUPAC1-benzyl-4-[3-(5-methoxy-2-nitrophenyl)propyl]piperidine
SMILESCOc1ccc([N+](=O)[O-])c(CCCC2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C22H28N2O3/c1-27-21-10-11-22(24(25)26)20(16-21)9-5-8-18-12-14-23(15-13-18)17-19-6-3-2-4-7-19/h2-4,6-7,10-11,16,18H,5,8-9,12-15,17H2,1H3
InChIKeyXUHRMQNMKHCYCH-UHFFFAOYSA-N
MW368.48 g/mol
LogP4.84
Rot. Bonds8

About 1-benzyl-4-[3-(5-methoxy-2-nitrophenyl)propyl]piperidine

1-benzyl-4-[3-(5-methoxy-2-nitrophenyl)propyl]piperidine (PubChem CID 58181207) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-benzyl-4-[3-(5-methoxy-2-nitrophenyl)propyl]piperidine.

Molecular Properties

Compound Name1-benzyl-4-[3-(5-methoxy-2-nitrophenyl)propyl]piperidine
PubChem CID58181207
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name1-benzyl-4-[3-(5-methoxy-2-nitrophenyl)propyl]piperidine
SMILESCOc1ccc([N+](=O)[O-])c(CCCC2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C22H28N2O3/c1-27-21-10-11-22(24(25)26)20(16-21)9-5-8-18-12-14-23(15-13-18)17-19-6-3-2-4-7-19/h2-4,6-7,10-11,16,18H,5,8-9,12-15,17H2,1H3
InChIKeyXUHRMQNMKHCYCH-UHFFFAOYSA-N
XLogP4.84
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.84
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-[(4-methoxyphenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine
CID 9130212
4-benzyl-1-[(5-chloro-2-nitrophenyl)methyl]piperidine
CID 753940
2-[2-[4-[(5-methoxy-2-nitrophenyl)methyl]piperazin-1-yl]ethyl]phenol
CID 141062176
2-(4-benzylpiperazin-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 2978109
1-benzyl-4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine
CID 1376883
N-[(1-benzylpiperidin-4-yl)methyl]-2-(4-methoxyphenyl)acetamide
CID 16895674
1-(1-benzylpiperidin-4-yl)-4-[(2,4-dimethoxyphenyl)methyl]piperazine
CID 4999960
4-ethyl-1-[(4-methoxyphenyl)methyl]piperidine
CID 23381464
1-(1-benzylpiperidin-4-yl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 1148292
1-[(3-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 737879
ethane;2-ethyl-4-methoxy-1-nitrobenzene
CID 176687552
2-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethanol
CID 10562587

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[3-(5-methoxy-2-nitrophenyl)propyl]piperidine?
The IUPAC name of 1-benzyl-4-[3-(5-methoxy-2-nitrophenyl)propyl]piperidine (CID 58181207) is 1-benzyl-4-[3-(5-methoxy-2-nitrophenyl)propyl]piperidine.
What is the SMILES notation for 1-benzyl-4-[3-(5-methoxy-2-nitrophenyl)propyl]piperidine?
The canonical SMILES for 1-benzyl-4-[3-(5-methoxy-2-nitrophenyl)propyl]piperidine is COc1ccc([N+](=O)[O-])c(CCCC2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of 1-benzyl-4-[3-(5-methoxy-2-nitrophenyl)propyl]piperidine?
The InChIKey is XUHRMQNMKHCYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-27-21-10-11-22(24(25)26)20(16-21)9-5-8-18-12-14-23(15-13-18)17-19-6-3-2-4-7-19/h2-4,6-7,10-11,16,18H,5,8-9,12-15,17H2,1H3.
What are the key properties of 1-benzyl-4-[3-(5-methoxy-2-nitrophenyl)propyl]piperidine?
1-benzyl-4-[3-(5-methoxy-2-nitrophenyl)propyl]piperidine has a molecular weight of 368.48 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[3-(5-methoxy-2-nitrophenyl)propyl]piperidine is sourced from PubChem (CID 58181207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).