ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate;hydrochloride

C30H33ClN2O2 — CID 6432394

IUPACethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1.Cl
InChIInChI=1S/C30H32N2O2.ClH/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27;/h3-17H,2,18-23H2,1H3;1H
InChIKeySHTAFWKOISOCBI-UHFFFAOYSA-N
MW489.06 g/mol
LogP5.91
Rot. Bonds8

About ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate;hydrochloride

ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate;hydrochloride (PubChem CID 6432394) has the molecular formula C30H33ClN2O2 and a molecular weight of 489.06 g/mol. Its IUPAC name is ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate;hydrochloride
PubChem CID6432394
Molecular FormulaC30H33ClN2O2
Molecular Weight489.06 g/mol
Exact Mass488.22
IUPAC Nameethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1.Cl
InChIInChI=1S/C30H32N2O2.ClH/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27;/h3-17H,2,18-23H2,1H3;1H
InChIKeySHTAFWKOISOCBI-UHFFFAOYSA-N
XLogP5.91
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.06
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate;hydrochloride?
The IUPAC name of ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate;hydrochloride (CID 6432394) is ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate;hydrochloride?
The canonical SMILES for ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate;hydrochloride is CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1.Cl.
What is the InChIKey of ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate;hydrochloride?
The InChIKey is SHTAFWKOISOCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O2.ClH/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27;/h3-17H,2,18-23H2,1H3;1H.
What are the key properties of ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate;hydrochloride?
ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate;hydrochloride has a molecular weight of 489.06 g/mol, XLogP of 5.91, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate;hydrochloride is sourced from PubChem (CID 6432394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).