ethyl 6-(4-benzylpiperidin-1-yl)-4-cyano-4-[(3,4-dichlorophenyl)methyl]hexanoate

C28H34Cl2N2O2 — CID 67680313

IUPACethyl 6-(4-benzylpiperidin-1-yl)-4-cyano-4-[(3,4-dichlorophenyl)methyl]hexanoate
SMILESCCOC(=O)CCC(C#N)(CCN1CCC(Cc2ccccc2)CC1)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H34Cl2N2O2/c1-2-34-27(33)10-13-28(21-31,20-24-8-9-25(29)26(30)19-24)14-17-32-15-11-23(12-16-32)18-22-6-4-3-5-7-22/h3-9,19,23H,2,10-18,20H2,1H3
InChIKeyKJQFBQQQUJKAAE-UHFFFAOYSA-N
MW501.50 g/mol
LogP6.73
Rot. Bonds11

About ethyl 6-(4-benzylpiperidin-1-yl)-4-cyano-4-[(3,4-dichlorophenyl)methyl]hexanoate

ethyl 6-(4-benzylpiperidin-1-yl)-4-cyano-4-[(3,4-dichlorophenyl)methyl]hexanoate (PubChem CID 67680313) has the molecular formula C28H34Cl2N2O2 and a molecular weight of 501.50 g/mol. Its IUPAC name is ethyl 6-(4-benzylpiperidin-1-yl)-4-cyano-4-[(3,4-dichlorophenyl)methyl]hexanoate.

Molecular Properties

Compound Nameethyl 6-(4-benzylpiperidin-1-yl)-4-cyano-4-[(3,4-dichlorophenyl)methyl]hexanoate
PubChem CID67680313
Molecular FormulaC28H34Cl2N2O2
Molecular Weight501.50 g/mol
Exact Mass500.20
IUPAC Nameethyl 6-(4-benzylpiperidin-1-yl)-4-cyano-4-[(3,4-dichlorophenyl)methyl]hexanoate
SMILESCCOC(=O)CCC(C#N)(CCN1CCC(Cc2ccccc2)CC1)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H34Cl2N2O2/c1-2-34-27(33)10-13-28(21-31,20-24-8-9-25(29)26(30)19-24)14-17-32-15-11-23(12-16-32)18-22-6-4-3-5-7-22/h3-9,19,23H,2,10-18,20H2,1H3
InChIKeyKJQFBQQQUJKAAE-UHFFFAOYSA-N
XLogP6.73
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.50
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 6-(4-benzylpiperidin-1-yl)-4-cyano-4-[(3,4-dichlorophenyl)methyl]hexanoate with MolForge

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Launch Full Analysis

Related Compounds

6-(4-benzylpiperidin-1-yl)-4-cyano-4-[(3,4-dichlorophenyl)methyl]hexanoic acid
CID 70339133
ethyl 4-benzylpiperidine-1-carboxylate
CID 3561633
methyl 3-(4-benzylpiperidin-1-yl)propanoate
CID 43091070
3-(4-benzylpiperidin-1-yl)propanehydrazide
CID 63572694
benzyl 4-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 14989191
ethyl 2-cyano-3-(3,4-dichlorophenyl)-2-[(3,4-dichlorophenyl)methyl]propanoate
CID 154142826
4-benzyl-1-[(4-ethylphenyl)methyl]piperidine;oxalic acid
CID 163328080
ethyl 4-(4-benzylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 113005741
5-(4-benzylpiperidin-1-yl)pentanehydrazide
CID 18621443
ethyl 5-(3,4-dichlorophenyl)-4-oxopentanoate
CID 63901312
N-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]phenyl]acetamide
CID 46089334
1-amino-4-(4-benzylpiperidin-1-yl)-2-methylbutan-2-ol
CID 64818556

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-benzylpiperidin-1-yl)-4-cyano-4-[(3,4-dichlorophenyl)methyl]hexanoate?
The IUPAC name of ethyl 6-(4-benzylpiperidin-1-yl)-4-cyano-4-[(3,4-dichlorophenyl)methyl]hexanoate (CID 67680313) is ethyl 6-(4-benzylpiperidin-1-yl)-4-cyano-4-[(3,4-dichlorophenyl)methyl]hexanoate.
What is the SMILES notation for ethyl 6-(4-benzylpiperidin-1-yl)-4-cyano-4-[(3,4-dichlorophenyl)methyl]hexanoate?
The canonical SMILES for ethyl 6-(4-benzylpiperidin-1-yl)-4-cyano-4-[(3,4-dichlorophenyl)methyl]hexanoate is CCOC(=O)CCC(C#N)(CCN1CCC(Cc2ccccc2)CC1)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl 6-(4-benzylpiperidin-1-yl)-4-cyano-4-[(3,4-dichlorophenyl)methyl]hexanoate?
The InChIKey is KJQFBQQQUJKAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Cl2N2O2/c1-2-34-27(33)10-13-28(21-31,20-24-8-9-25(29)26(30)19-24)14-17-32-15-11-23(12-16-32)18-22-6-4-3-5-7-22/h3-9,19,23H,2,10-18,20H2,1H3.
What are the key properties of ethyl 6-(4-benzylpiperidin-1-yl)-4-cyano-4-[(3,4-dichlorophenyl)methyl]hexanoate?
ethyl 6-(4-benzylpiperidin-1-yl)-4-cyano-4-[(3,4-dichlorophenyl)methyl]hexanoate has a molecular weight of 501.50 g/mol, XLogP of 6.73, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-benzylpiperidin-1-yl)-4-cyano-4-[(3,4-dichlorophenyl)methyl]hexanoate is sourced from PubChem (CID 67680313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).