ethyl 1-[[4-(2-cyanophenyl)phenyl]methyl]piperidine-3-carboxylate

C22H24N2O2 — CID 16618079

IUPACethyl 1-[[4-(2-cyanophenyl)phenyl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2ccc(-c3ccccc3C#N)cc2)C1
InChIInChI=1S/C22H24N2O2/c1-2-26-22(25)20-7-5-13-24(16-20)15-17-9-11-18(12-10-17)21-8-4-3-6-19(21)14-23/h3-4,6,8-12,20H,2,5,7,13,15-16H2,1H3
InChIKeyZNLFBRMABXXWFC-UHFFFAOYSA-N
MW348.45 g/mol
LogP4.00
Rot. Bonds5

About ethyl 1-[[4-(2-cyanophenyl)phenyl]methyl]piperidine-3-carboxylate

ethyl 1-[[4-(2-cyanophenyl)phenyl]methyl]piperidine-3-carboxylate (PubChem CID 16618079) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is ethyl 1-[[4-(2-cyanophenyl)phenyl]methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-(2-cyanophenyl)phenyl]methyl]piperidine-3-carboxylate
PubChem CID16618079
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Nameethyl 1-[[4-(2-cyanophenyl)phenyl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2ccc(-c3ccccc3C#N)cc2)C1
InChIInChI=1S/C22H24N2O2/c1-2-26-22(25)20-7-5-13-24(16-20)15-17-9-11-18(12-10-17)21-8-4-3-6-19(21)14-23/h3-4,6,8-12,20H,2,5,7,13,15-16H2,1H3
InChIKeyZNLFBRMABXXWFC-UHFFFAOYSA-N
XLogP4.00
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-1-[(4-cyanophenyl)methyl]piperidine-3-carboxylate
CID 40800844
ethyl (3R)-1-[(4-hydroxyphenyl)methyl]piperidine-3-carboxylate
CID 764762
ethyl 1-[(4-chlorophenyl)methyl]piperidine-3-carboxylate
CID 2838484
ethyl 1-[[2-(cyanomethyl)phenyl]methyl]piperidine-3-carboxylate
CID 82135557
ethyl 1-(2-cyanophenyl)piperidine-3-carboxylate
CID 43180301
ethyl 1-[(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylate
CID 2846092
ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylate
CID 2838402
ethyl 1-benzylpyrrolidine-3-carboxylate;formonitrile
CID 143159635
3-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]benzoic acid
CID 122028809
ethyl 1-[(4-morpholin-4-ylphenyl)methyl]piperidine-3-carboxylate
CID 75385964
ethyl (3R)-1-[(3,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763085
ethyl 1-[(2-chloro-4-cyanophenyl)methyl]piperidine-3-carboxylate
CID 102665273

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-(2-cyanophenyl)phenyl]methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[[4-(2-cyanophenyl)phenyl]methyl]piperidine-3-carboxylate (CID 16618079) is ethyl 1-[[4-(2-cyanophenyl)phenyl]methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[[4-(2-cyanophenyl)phenyl]methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[[4-(2-cyanophenyl)phenyl]methyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(Cc2ccc(-c3ccccc3C#N)cc2)C1.
What is the InChIKey of ethyl 1-[[4-(2-cyanophenyl)phenyl]methyl]piperidine-3-carboxylate?
The InChIKey is ZNLFBRMABXXWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-2-26-22(25)20-7-5-13-24(16-20)15-17-9-11-18(12-10-17)21-8-4-3-6-19(21)14-23/h3-4,6,8-12,20H,2,5,7,13,15-16H2,1H3.
What are the key properties of ethyl 1-[[4-(2-cyanophenyl)phenyl]methyl]piperidine-3-carboxylate?
ethyl 1-[[4-(2-cyanophenyl)phenyl]methyl]piperidine-3-carboxylate has a molecular weight of 348.45 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-(2-cyanophenyl)phenyl]methyl]piperidine-3-carboxylate is sourced from PubChem (CID 16618079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).