ethyl 4-[(5-bromo-2,4-dimethylphenyl)methyl]-1-(2-cyanophenyl)piperidine-4-carboxylate

C24H27BrN2O2 — CID 134500435

IUPACethyl 4-[(5-bromo-2,4-dimethylphenyl)methyl]-1-(2-cyanophenyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2cc(Br)c(C)cc2C)CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C24H27BrN2O2/c1-4-29-23(28)24(15-20-14-21(25)18(3)13-17(20)2)9-11-27(12-10-24)22-8-6-5-7-19(22)16-26/h5-8,13-14H,4,9-12,15H2,1-3H3
InChIKeyJBSOFQVHXKETOC-UHFFFAOYSA-N
MW455.40 g/mol
LogP5.33
Rot. Bonds5

About ethyl 4-[(5-bromo-2,4-dimethylphenyl)methyl]-1-(2-cyanophenyl)piperidine-4-carboxylate

ethyl 4-[(5-bromo-2,4-dimethylphenyl)methyl]-1-(2-cyanophenyl)piperidine-4-carboxylate (PubChem CID 134500435) has the molecular formula C24H27BrN2O2 and a molecular weight of 455.40 g/mol. Its IUPAC name is ethyl 4-[(5-bromo-2,4-dimethylphenyl)methyl]-1-(2-cyanophenyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(5-bromo-2,4-dimethylphenyl)methyl]-1-(2-cyanophenyl)piperidine-4-carboxylate
PubChem CID134500435
Molecular FormulaC24H27BrN2O2
Molecular Weight455.40 g/mol
Exact Mass454.13
IUPAC Nameethyl 4-[(5-bromo-2,4-dimethylphenyl)methyl]-1-(2-cyanophenyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2cc(Br)c(C)cc2C)CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C24H27BrN2O2/c1-4-29-23(28)24(15-20-14-21(25)18(3)13-17(20)2)9-11-27(12-10-24)22-8-6-5-7-19(22)16-26/h5-8,13-14H,4,9-12,15H2,1-3H3
InChIKeyJBSOFQVHXKETOC-UHFFFAOYSA-N
XLogP5.33
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.40
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(2-aminophenyl)-3-(hydroxymethyl)pyrrolidine-3-carboxylate
CID 68853998
ethyl 1-(2-cyanophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate
CID 11500328
5-[2-[4-(2-cyanophenyl)piperazin-1-yl]ethyl]-2,4-dimethylbenzoic acid
CID 134498915
2-(4-hydroxy-4-methylpiperidin-1-yl)benzonitrile
CID 81115628
ethyl 1-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-8-carboxylate;hydrochloride
CID 157064125
ethyl 2-(5-bromo-4-cyano-2-methylphenyl)acetate
CID 134652671
ethyl 1-(2-cyanophenyl)piperidine-3-carboxylate
CID 43180301
1-(2-cyano-5-methylphenyl)-4-propylpiperidine-4-carboxylic acid
CID 63126431
ethyl 5-[4-(2-cyanophenyl)piperazin-1-yl]-2-nitrobenzoate
CID 133360841
4-amino-1-(2-cyanophenyl)piperidine-4-carbonitrile
CID 117013110
2-[1-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]-4-hydroxypiperidin-4-yl]benzonitrile
CID 134499674
1-O-tert-butyl 4-O-ethyl 4-[(2-nitrophenyl)methyl]piperidine-1,4-dicarboxylate
CID 54074348

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-bromo-2,4-dimethylphenyl)methyl]-1-(2-cyanophenyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 4-[(5-bromo-2,4-dimethylphenyl)methyl]-1-(2-cyanophenyl)piperidine-4-carboxylate (CID 134500435) is ethyl 4-[(5-bromo-2,4-dimethylphenyl)methyl]-1-(2-cyanophenyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-[(5-bromo-2,4-dimethylphenyl)methyl]-1-(2-cyanophenyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-[(5-bromo-2,4-dimethylphenyl)methyl]-1-(2-cyanophenyl)piperidine-4-carboxylate is CCOC(=O)C1(Cc2cc(Br)c(C)cc2C)CCN(c2ccccc2C#N)CC1.
What is the InChIKey of ethyl 4-[(5-bromo-2,4-dimethylphenyl)methyl]-1-(2-cyanophenyl)piperidine-4-carboxylate?
The InChIKey is JBSOFQVHXKETOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN2O2/c1-4-29-23(28)24(15-20-14-21(25)18(3)13-17(20)2)9-11-27(12-10-24)22-8-6-5-7-19(22)16-26/h5-8,13-14H,4,9-12,15H2,1-3H3.
What are the key properties of ethyl 4-[(5-bromo-2,4-dimethylphenyl)methyl]-1-(2-cyanophenyl)piperidine-4-carboxylate?
ethyl 4-[(5-bromo-2,4-dimethylphenyl)methyl]-1-(2-cyanophenyl)piperidine-4-carboxylate has a molecular weight of 455.40 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-bromo-2,4-dimethylphenyl)methyl]-1-(2-cyanophenyl)piperidine-4-carboxylate is sourced from PubChem (CID 134500435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).