4-(4-benzylpiperidin-1-yl)-3-nitrobenzoic acid

C19H20N2O4 — CID 23826216

IUPAC4-(4-benzylpiperidin-1-yl)-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(N2CCC(Cc3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20N2O4/c22-19(23)16-6-7-17(18(13-16)21(24)25)20-10-8-15(9-11-20)12-14-4-2-1-3-5-14/h1-7,13,15H,8-12H2,(H,22,23)
InChIKeyADLKWVVIHHKCTA-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.75
Rot. Bonds5

About 4-(4-benzylpiperidin-1-yl)-3-nitrobenzoic acid

4-(4-benzylpiperidin-1-yl)-3-nitrobenzoic acid (PubChem CID 23826216) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 4-(4-benzylpiperidin-1-yl)-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-(4-benzylpiperidin-1-yl)-3-nitrobenzoic acid
PubChem CID23826216
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name4-(4-benzylpiperidin-1-yl)-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(N2CCC(Cc3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20N2O4/c22-19(23)16-6-7-17(18(13-16)21(24)25)20-10-8-15(9-11-20)12-14-4-2-1-3-5-14/h1-7,13,15H,8-12H2,(H,22,23)
InChIKeyADLKWVVIHHKCTA-UHFFFAOYSA-N
XLogP3.75
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.75
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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Related Compounds

4-benzyl-1-(2-nitrophenyl)piperidine
CID 7923050
4-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-3-nitrobenzamide
CID 46371247
(4-benzylpiperidin-1-yl)-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methanone
CID 15997347
4-[3-(methoxymethyl)pyrrolidin-1-yl]-3-nitrobenzoic acid
CID 64597940
[4-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 47087227
1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 43246167
4-(4-methylazepan-1-yl)-3-nitrobenzoic acid
CID 63624097
4-[4-(1-hydroxyethyl)piperidin-1-yl]-3-nitrobenzoic acid
CID 106836203
methyl 4-[4-(benzamidomethyl)piperidin-1-yl]-3-nitrobenzoate
CID 11101370
4-(4-benzylpiperidin-1-yl)benzoic acid
CID 22730857
1-[4-(4-benzoylpiperidin-1-yl)-3-nitrophenyl]ethanone
CID 2740758
[4-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133480607

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperidin-1-yl)-3-nitrobenzoic acid?
The IUPAC name of 4-(4-benzylpiperidin-1-yl)-3-nitrobenzoic acid (CID 23826216) is 4-(4-benzylpiperidin-1-yl)-3-nitrobenzoic acid.
What is the SMILES notation for 4-(4-benzylpiperidin-1-yl)-3-nitrobenzoic acid?
The canonical SMILES for 4-(4-benzylpiperidin-1-yl)-3-nitrobenzoic acid is O=C(O)c1ccc(N2CCC(Cc3ccccc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-benzylpiperidin-1-yl)-3-nitrobenzoic acid?
The InChIKey is ADLKWVVIHHKCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c22-19(23)16-6-7-17(18(13-16)21(24)25)20-10-8-15(9-11-20)12-14-4-2-1-3-5-14/h1-7,13,15H,8-12H2,(H,22,23).
What are the key properties of 4-(4-benzylpiperidin-1-yl)-3-nitrobenzoic acid?
4-(4-benzylpiperidin-1-yl)-3-nitrobenzoic acid has a molecular weight of 340.38 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperidin-1-yl)-3-nitrobenzoic acid is sourced from PubChem (CID 23826216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).