N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-nitrobenzamide

C21H25N3O3 — CID 14783868

IUPACN-[2-(1-benzylpiperidin-4-yl)ethyl]-3-nitrobenzamide
SMILESO=C(NCCC1CCN(Cc2ccccc2)CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H25N3O3/c25-21(19-7-4-8-20(15-19)24(26)27)22-12-9-17-10-13-23(14-11-17)16-18-5-2-1-3-6-18/h1-8,15,17H,9-14,16H2,(H,22,25)
InChIKeyGLNGPQZIKMZVPM-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.63
Rot. Bonds7

About N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-nitrobenzamide

N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-nitrobenzamide (PubChem CID 14783868) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(1-benzylpiperidin-4-yl)ethyl]-3-nitrobenzamide
PubChem CID14783868
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC NameN-[2-(1-benzylpiperidin-4-yl)ethyl]-3-nitrobenzamide
SMILESO=C(NCCC1CCN(Cc2ccccc2)CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H25N3O3/c25-21(19-7-4-8-20(15-19)24(26)27)22-12-9-17-10-13-23(14-11-17)16-18-5-2-1-3-6-18/h1-8,15,17H,9-14,16H2,(H,22,25)
InChIKeyGLNGPQZIKMZVPM-UHFFFAOYSA-N
XLogP3.63
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.63
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-nitrobenzamide?
The IUPAC name of N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-nitrobenzamide (CID 14783868) is N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-nitrobenzamide is O=C(NCCC1CCN(Cc2ccccc2)CC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-nitrobenzamide?
The InChIKey is GLNGPQZIKMZVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c25-21(19-7-4-8-20(15-19)24(26)27)22-12-9-17-10-13-23(14-11-17)16-18-5-2-1-3-6-18/h1-8,15,17H,9-14,16H2,(H,22,25).
What are the key properties of N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-nitrobenzamide?
N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-nitrobenzamide has a molecular weight of 367.45 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-nitrobenzamide is sourced from PubChem (CID 14783868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).