butyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate;2-methylsulfanylethanol

C35H44N2O3S — CID 67627243

IUPACbutyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate;2-methylsulfanylethanol
SMILESCCCCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1.CSCCO
InChIInChI=1S/C32H36N2O2.C3H8OS/c1-2-3-25-36-30(35)31(27-13-7-4-8-14-27)19-22-34(23-20-31)24-21-32(26-33,28-15-9-5-10-16-28)29-17-11-6-12-18-29;1-5-3-2-4/h4-18H,2-3,19-25H2,1H3;4H,2-3H2,1H3
InChIKeySGWZKFLZOTYVSO-UHFFFAOYSA-N
MW572.82 g/mol
LogP6.61
Rot. Bonds12

About butyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate;2-methylsulfanylethanol

butyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate;2-methylsulfanylethanol (PubChem CID 67627243) has the molecular formula C35H44N2O3S and a molecular weight of 572.82 g/mol. Its IUPAC name is butyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate;2-methylsulfanylethanol.

Molecular Properties

Compound Namebutyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate;2-methylsulfanylethanol
PubChem CID67627243
Molecular FormulaC35H44N2O3S
Molecular Weight572.82 g/mol
Exact Mass572.31
IUPAC Namebutyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate;2-methylsulfanylethanol
SMILESCCCCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1.CSCCO
InChIInChI=1S/C32H36N2O2.C3H8OS/c1-2-3-25-36-30(35)31(27-13-7-4-8-14-27)19-22-34(23-20-31)24-21-32(26-33,28-15-9-5-10-16-28)29-17-11-6-12-18-29;1-5-3-2-4/h4-18H,2-3,19-25H2,1H3;4H,2-3H2,1H3
InChIKeySGWZKFLZOTYVSO-UHFFFAOYSA-N
XLogP6.61
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.82
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate;2-methylsulfanylethanol?
The IUPAC name of butyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate;2-methylsulfanylethanol (CID 67627243) is butyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate;2-methylsulfanylethanol.
What is the SMILES notation for butyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate;2-methylsulfanylethanol?
The canonical SMILES for butyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate;2-methylsulfanylethanol is CCCCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1.CSCCO.
What is the InChIKey of butyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate;2-methylsulfanylethanol?
The InChIKey is SGWZKFLZOTYVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O2.C3H8OS/c1-2-3-25-36-30(35)31(27-13-7-4-8-14-27)19-22-34(23-20-31)24-21-32(26-33,28-15-9-5-10-16-28)29-17-11-6-12-18-29;1-5-3-2-4/h4-18H,2-3,19-25H2,1H3;4H,2-3H2,1H3.
What are the key properties of butyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate;2-methylsulfanylethanol?
butyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate;2-methylsulfanylethanol has a molecular weight of 572.82 g/mol, XLogP of 6.61, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate;2-methylsulfanylethanol is sourced from PubChem (CID 67627243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).