3-[3-nitro-4-(4-phenylpiperidin-1-yl)phenyl]pentanoic acid

C22H26N2O4 — CID 151655307

IUPAC3-[3-nitro-4-(4-phenylpiperidin-1-yl)phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1ccc(N2CCC(c3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H26N2O4/c1-2-16(15-22(25)26)19-8-9-20(21(14-19)24(27)28)23-12-10-18(11-13-23)17-6-4-3-5-7-17/h3-9,14,16,18H,2,10-13,15H2,1H3,(H,25,26)
InChIKeyQVJHADJOZCFYLX-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.95
Rot. Bonds7

About 3-[3-nitro-4-(4-phenylpiperidin-1-yl)phenyl]pentanoic acid

3-[3-nitro-4-(4-phenylpiperidin-1-yl)phenyl]pentanoic acid (PubChem CID 151655307) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-[3-nitro-4-(4-phenylpiperidin-1-yl)phenyl]pentanoic acid.

Molecular Properties

Compound Name3-[3-nitro-4-(4-phenylpiperidin-1-yl)phenyl]pentanoic acid
PubChem CID151655307
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name3-[3-nitro-4-(4-phenylpiperidin-1-yl)phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1ccc(N2CCC(c3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H26N2O4/c1-2-16(15-22(25)26)19-8-9-20(21(14-19)24(27)28)23-12-10-18(11-13-23)17-6-4-3-5-7-17/h3-9,14,16,18H,2,10-13,15H2,1H3,(H,25,26)
InChIKeyQVJHADJOZCFYLX-UHFFFAOYSA-N
XLogP4.95
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.95
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

1-(4-methylsulfonyl-2-nitrophenyl)-4-phenylazepane
CID 133286645
1-[1-[4-[(1S)-1-hydroxyethyl]-2-nitrophenyl]piperidin-4-yl]ethanol
CID 106836482
methyl 3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]pentanoate
CID 122586242
1-[4-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 36730016
1-[4-[4-(dimethylamino)piperidin-1-yl]-3-nitrophenyl]ethanol
CID 43586220
(1R)-1-[4-(4-methylazepan-1-yl)-3-nitrophenyl]ethanol
CID 78946719
3-amino-3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]propan-1-ol
CID 170875036
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone
CID 55543869
1-(2-chloro-4-nitrophenyl)-4-phenylpiperidine
CID 13176085
4-[4-(1-hydroxyethyl)piperidin-1-yl]-3-nitrobenzoic acid
CID 106836203
4-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]phenol
CID 36730015
methyl 3-[4-[(2S)-2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]-3-nitrophenyl]pentanoate
CID 122587326

Frequently Asked Questions

What is the IUPAC name of 3-[3-nitro-4-(4-phenylpiperidin-1-yl)phenyl]pentanoic acid?
The IUPAC name of 3-[3-nitro-4-(4-phenylpiperidin-1-yl)phenyl]pentanoic acid (CID 151655307) is 3-[3-nitro-4-(4-phenylpiperidin-1-yl)phenyl]pentanoic acid.
What is the SMILES notation for 3-[3-nitro-4-(4-phenylpiperidin-1-yl)phenyl]pentanoic acid?
The canonical SMILES for 3-[3-nitro-4-(4-phenylpiperidin-1-yl)phenyl]pentanoic acid is CCC(CC(=O)O)c1ccc(N2CCC(c3ccccc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[3-nitro-4-(4-phenylpiperidin-1-yl)phenyl]pentanoic acid?
The InChIKey is QVJHADJOZCFYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-2-16(15-22(25)26)19-8-9-20(21(14-19)24(27)28)23-12-10-18(11-13-23)17-6-4-3-5-7-17/h3-9,14,16,18H,2,10-13,15H2,1H3,(H,25,26).
What are the key properties of 3-[3-nitro-4-(4-phenylpiperidin-1-yl)phenyl]pentanoic acid?
3-[3-nitro-4-(4-phenylpiperidin-1-yl)phenyl]pentanoic acid has a molecular weight of 382.46 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-nitro-4-(4-phenylpiperidin-1-yl)phenyl]pentanoic acid is sourced from PubChem (CID 151655307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).