1-benzyl-4-(2-methylphenyl)piperidine-4-carbonitrile;ethyl 4-cyano-4-(2-methylphenyl)piperidine-1-carboxylate

C36H42N4O2 — CID 160518794

IUPAC1-benzyl-4-(2-methylphenyl)piperidine-4-carbonitrile;ethyl 4-cyano-4-(2-methylphenyl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C#N)(c2ccccc2C)CC1.Cc1ccccc1C1(C#N)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H22N2.C16H20N2O2/c1-17-7-5-6-10-19(17)20(16-21)11-13-22(14-12-20)15-18-8-3-2-4-9-18;1-3-20-15(19)18-10-8-16(12-17,9-11-18)14-7-5-4-6-13(14)2/h2-10H,11-15H2,1H3;4-7H,3,8-11H2,1-2H3
InChIKeyQTZQSFUHVLCZJG-UHFFFAOYSA-N
MW562.76 g/mol
LogP7.06
Rot. Bonds5

About 1-benzyl-4-(2-methylphenyl)piperidine-4-carbonitrile;ethyl 4-cyano-4-(2-methylphenyl)piperidine-1-carboxylate

1-benzyl-4-(2-methylphenyl)piperidine-4-carbonitrile;ethyl 4-cyano-4-(2-methylphenyl)piperidine-1-carboxylate (PubChem CID 160518794) has the molecular formula C36H42N4O2 and a molecular weight of 562.76 g/mol. Its IUPAC name is 1-benzyl-4-(2-methylphenyl)piperidine-4-carbonitrile;ethyl 4-cyano-4-(2-methylphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name1-benzyl-4-(2-methylphenyl)piperidine-4-carbonitrile;ethyl 4-cyano-4-(2-methylphenyl)piperidine-1-carboxylate
PubChem CID160518794
Molecular FormulaC36H42N4O2
Molecular Weight562.76 g/mol
Exact Mass562.33
IUPAC Name1-benzyl-4-(2-methylphenyl)piperidine-4-carbonitrile;ethyl 4-cyano-4-(2-methylphenyl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C#N)(c2ccccc2C)CC1.Cc1ccccc1C1(C#N)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H22N2.C16H20N2O2/c1-17-7-5-6-10-19(17)20(16-21)11-13-22(14-12-20)15-18-8-3-2-4-9-18;1-3-20-15(19)18-10-8-16(12-17,9-11-18)14-7-5-4-6-13(14)2/h2-10H,11-15H2,1H3;4-7H,3,8-11H2,1-2H3
InChIKeyQTZQSFUHVLCZJG-UHFFFAOYSA-N
XLogP7.06
TPSA80.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.76
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-4-phenylpiperidine-4-carbonitrile;methane
CID 161359636
1-[[4-cyano-4-(2-methylphenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
CID 25264070
1-benzyl-4-ethoxypiperidine-4-carboxylic acid
CID 84711075
ethyl 4-[(1-benzylpiperidin-4-yl)carbamoylamino]piperidine-1-carboxylate
CID 55472237
1-benzyl-4-(4-fluoro-3-methylphenyl)piperidine-4-carbonitrile
CID 70261851
ethyl 1-benzyl-4-ethylsulfonylpiperidine-4-carboxylate
CID 99997104
methyl 4-amino-1-benzylpiperidine-4-carboxylate
CID 3044632
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656
ethyl 1-benzyl-3-ethylpyrrolidine-3-carboxylate
CID 59511336
1-[(4-methoxyphenyl)methyl]-4-phenylpiperidine-4-carbonitrile
CID 68708591
ethyl 2-(1'-benzylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-6-yl)acetate
CID 25167286
ethyl 1-benzyl-4-[hydroxy(methoxy)methyl]piperidine-4-carboxylate
CID 163783877

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(2-methylphenyl)piperidine-4-carbonitrile;ethyl 4-cyano-4-(2-methylphenyl)piperidine-1-carboxylate?
The IUPAC name of 1-benzyl-4-(2-methylphenyl)piperidine-4-carbonitrile;ethyl 4-cyano-4-(2-methylphenyl)piperidine-1-carboxylate (CID 160518794) is 1-benzyl-4-(2-methylphenyl)piperidine-4-carbonitrile;ethyl 4-cyano-4-(2-methylphenyl)piperidine-1-carboxylate.
What is the SMILES notation for 1-benzyl-4-(2-methylphenyl)piperidine-4-carbonitrile;ethyl 4-cyano-4-(2-methylphenyl)piperidine-1-carboxylate?
The canonical SMILES for 1-benzyl-4-(2-methylphenyl)piperidine-4-carbonitrile;ethyl 4-cyano-4-(2-methylphenyl)piperidine-1-carboxylate is CCOC(=O)N1CCC(C#N)(c2ccccc2C)CC1.Cc1ccccc1C1(C#N)CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-4-(2-methylphenyl)piperidine-4-carbonitrile;ethyl 4-cyano-4-(2-methylphenyl)piperidine-1-carboxylate?
The InChIKey is QTZQSFUHVLCZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2.C16H20N2O2/c1-17-7-5-6-10-19(17)20(16-21)11-13-22(14-12-20)15-18-8-3-2-4-9-18;1-3-20-15(19)18-10-8-16(12-17,9-11-18)14-7-5-4-6-13(14)2/h2-10H,11-15H2,1H3;4-7H,3,8-11H2,1-2H3.
What are the key properties of 1-benzyl-4-(2-methylphenyl)piperidine-4-carbonitrile;ethyl 4-cyano-4-(2-methylphenyl)piperidine-1-carboxylate?
1-benzyl-4-(2-methylphenyl)piperidine-4-carbonitrile;ethyl 4-cyano-4-(2-methylphenyl)piperidine-1-carboxylate has a molecular weight of 562.76 g/mol, XLogP of 7.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(2-methylphenyl)piperidine-4-carbonitrile;ethyl 4-cyano-4-(2-methylphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 160518794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).