3-[2-(3-cyanophenyl)ethyl]-4-(4-methoxyphenyl)piperidine-1-carboxylic acid

C22H24N2O3 — CID 126650196

IUPAC3-[2-(3-cyanophenyl)ethyl]-4-(4-methoxyphenyl)piperidine-1-carboxylic acid
SMILESCOc1ccc(C2CCN(C(=O)O)CC2CCc2cccc(C#N)c2)cc1
InChIInChI=1S/C22H24N2O3/c1-27-20-9-7-18(8-10-20)21-11-12-24(22(25)26)15-19(21)6-5-16-3-2-4-17(13-16)14-23/h2-4,7-10,13,19,21H,5-6,11-12,15H2,1H3,(H,25,26)
InChIKeyMIBHOPPIMXNYPA-UHFFFAOYSA-N
MW364.45 g/mol
LogP4.28
Rot. Bonds5

About 3-[2-(3-cyanophenyl)ethyl]-4-(4-methoxyphenyl)piperidine-1-carboxylic acid

3-[2-(3-cyanophenyl)ethyl]-4-(4-methoxyphenyl)piperidine-1-carboxylic acid (PubChem CID 126650196) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 3-[2-(3-cyanophenyl)ethyl]-4-(4-methoxyphenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(3-cyanophenyl)ethyl]-4-(4-methoxyphenyl)piperidine-1-carboxylic acid
PubChem CID126650196
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name3-[2-(3-cyanophenyl)ethyl]-4-(4-methoxyphenyl)piperidine-1-carboxylic acid
SMILESCOc1ccc(C2CCN(C(=O)O)CC2CCc2cccc(C#N)c2)cc1
InChIInChI=1S/C22H24N2O3/c1-27-20-9-7-18(8-10-20)21-11-12-24(22(25)26)15-19(21)6-5-16-3-2-4-17(13-16)14-23/h2-4,7-10,13,19,21H,5-6,11-12,15H2,1H3,(H,25,26)
InChIKeyMIBHOPPIMXNYPA-UHFFFAOYSA-N
XLogP4.28
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3S,4R)-3-[2-(3-cyanophenyl)ethyl]-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 130263932
tert-butyl (4R)-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;3-methoxybenzonitrile
CID 145270458
3-[2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboxylic acid
CID 69258628
1-[(3-cyanophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63032285
tert-butyl (4R)-3-(methoxymethyl)-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 145270473
3-[3-amino-4-(4-methylpiperidin-1-yl)-4-oxobutyl]benzonitrile
CID 66996980
3-[3-(3-cyanophenyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 89480712
3-[(4-methoxyphenyl)methyl]benzonitrile
CID 126697146
4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid
CID 18662881
3-[(2Z)-2-(2-methoxy-2-oxoethoxy)imino-2-naphthalen-2-ylethyl]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
CID 172953739
4-(4-methoxyphenyl)pyrrolidine-1,3-dicarboxylic acid
CID 135307106
(3aR,7aR)-2-[(4-methoxyphenyl)methyl]-1,3-dioxo-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-5-carboxylic acid
CID 68751705

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-cyanophenyl)ethyl]-4-(4-methoxyphenyl)piperidine-1-carboxylic acid?
The IUPAC name of 3-[2-(3-cyanophenyl)ethyl]-4-(4-methoxyphenyl)piperidine-1-carboxylic acid (CID 126650196) is 3-[2-(3-cyanophenyl)ethyl]-4-(4-methoxyphenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[2-(3-cyanophenyl)ethyl]-4-(4-methoxyphenyl)piperidine-1-carboxylic acid?
The canonical SMILES for 3-[2-(3-cyanophenyl)ethyl]-4-(4-methoxyphenyl)piperidine-1-carboxylic acid is COc1ccc(C2CCN(C(=O)O)CC2CCc2cccc(C#N)c2)cc1.
What is the InChIKey of 3-[2-(3-cyanophenyl)ethyl]-4-(4-methoxyphenyl)piperidine-1-carboxylic acid?
The InChIKey is MIBHOPPIMXNYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-27-20-9-7-18(8-10-20)21-11-12-24(22(25)26)15-19(21)6-5-16-3-2-4-17(13-16)14-23/h2-4,7-10,13,19,21H,5-6,11-12,15H2,1H3,(H,25,26).
What are the key properties of 3-[2-(3-cyanophenyl)ethyl]-4-(4-methoxyphenyl)piperidine-1-carboxylic acid?
3-[2-(3-cyanophenyl)ethyl]-4-(4-methoxyphenyl)piperidine-1-carboxylic acid has a molecular weight of 364.45 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-cyanophenyl)ethyl]-4-(4-methoxyphenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 126650196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).