1-[(4-cyanophenyl)methyl]-4-phenoxypiperidine-4-carboxylic acid

C20H20N2O3 — CID 56892141

IUPAC1-[(4-cyanophenyl)methyl]-4-phenoxypiperidine-4-carboxylic acid
SMILESN#Cc1ccc(CN2CCC(Oc3ccccc3)(C(=O)O)CC2)cc1
InChIInChI=1S/C20H20N2O3/c21-14-16-6-8-17(9-7-16)15-22-12-10-20(11-13-22,19(23)24)25-18-4-2-1-3-5-18/h1-9H,10-13,15H2,(H,23,24)
InChIKeyFVPQLQPKRWOTDC-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.06
Rot. Bonds5

About 1-[(4-cyanophenyl)methyl]-4-phenoxypiperidine-4-carboxylic acid

1-[(4-cyanophenyl)methyl]-4-phenoxypiperidine-4-carboxylic acid (PubChem CID 56892141) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)methyl]-4-phenoxypiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-cyanophenyl)methyl]-4-phenoxypiperidine-4-carboxylic acid
PubChem CID56892141
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name1-[(4-cyanophenyl)methyl]-4-phenoxypiperidine-4-carboxylic acid
SMILESN#Cc1ccc(CN2CCC(Oc3ccccc3)(C(=O)O)CC2)cc1
InChIInChI=1S/C20H20N2O3/c21-14-16-6-8-17(9-7-16)15-22-12-10-20(11-13-22,19(23)24)25-18-4-2-1-3-5-18/h1-9H,10-13,15H2,(H,23,24)
InChIKeyFVPQLQPKRWOTDC-UHFFFAOYSA-N
XLogP3.06
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-cyanophenyl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
CID 56915565
1-[(4-cyanophenyl)methyl]-4-phenylpiperidine-4-carbonitrile
CID 44768233
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetic acid
CID 43396853
1-benzyl-4-ethoxypiperidine-4-carboxylic acid
CID 84711075
1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-phenoxypiperidine-4-carboxylic acid
CID 70786667
4-[[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118906
N-[2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-phenoxyacetamide
CID 27755996
4-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]benzonitrile
CID 31946879
4-(4-chlorophenoxy)-1-(3-phenylpropyl)piperidine-4-carboxylic acid
CID 70736989
1-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]-4-naphthalen-2-yloxypiperidine-4-carboxylic acid
CID 70719777
1-[(4-cyanophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 71432530
4-(4-methylphenoxy)-1-(2-phenylethyl)piperidine-4-carboxylic acid
CID 56894887

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanophenyl)methyl]-4-phenoxypiperidine-4-carboxylic acid?
The IUPAC name of 1-[(4-cyanophenyl)methyl]-4-phenoxypiperidine-4-carboxylic acid (CID 56892141) is 1-[(4-cyanophenyl)methyl]-4-phenoxypiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(4-cyanophenyl)methyl]-4-phenoxypiperidine-4-carboxylic acid?
The canonical SMILES for 1-[(4-cyanophenyl)methyl]-4-phenoxypiperidine-4-carboxylic acid is N#Cc1ccc(CN2CCC(Oc3ccccc3)(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[(4-cyanophenyl)methyl]-4-phenoxypiperidine-4-carboxylic acid?
The InChIKey is FVPQLQPKRWOTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c21-14-16-6-8-17(9-7-16)15-22-12-10-20(11-13-22,19(23)24)25-18-4-2-1-3-5-18/h1-9H,10-13,15H2,(H,23,24).
What are the key properties of 1-[(4-cyanophenyl)methyl]-4-phenoxypiperidine-4-carboxylic acid?
1-[(4-cyanophenyl)methyl]-4-phenoxypiperidine-4-carboxylic acid has a molecular weight of 336.39 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)methyl]-4-phenoxypiperidine-4-carboxylic acid is sourced from PubChem (CID 56892141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).