1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidin-1-ium-4-carboxylate

C28H28N2O2 — CID 25273607

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IUPAC1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidin-1-ium-4-carboxylate
SMILESN#CC(CC[NH+]1CCC(C(=O)[O-])(c2ccccc2)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H28N2O2/c29-22-28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)18-21-30-19-16-27(17-20-30,26(31)32)23-10-4-1-5-11-23/h1-15H,16-21H2,(H,31,32)
InChIKeyUFIVBRCCIRTJTN-UHFFFAOYSA-N
MW424.54 g/mol
LogP2.25
Rot. Bonds7

About 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidin-1-ium-4-carboxylate

1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidin-1-ium-4-carboxylate (PubChem CID 25273607) has the molecular formula C28H28N2O2 and a molecular weight of 424.54 g/mol. Its IUPAC name is 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Name1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidin-1-ium-4-carboxylate
PubChem CID25273607
Molecular FormulaC28H28N2O2
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidin-1-ium-4-carboxylate
SMILESN#CC(CC[NH+]1CCC(C(=O)[O-])(c2ccccc2)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H28N2O2/c29-22-28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)18-21-30-19-16-27(17-20-30,26(31)32)23-10-4-1-5-11-23/h1-15H,16-21H2,(H,31,32)
InChIKeyUFIVBRCCIRTJTN-UHFFFAOYSA-N
XLogP2.25
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Diphenoxylate
CID 13505
Diphenoxylate Hydrochloride
CID 6432394
Difenoxin
CID 34328
Levocabastine
CID 54385
Difenoxin Hydrochloride
CID 53447387
Levocabastine hydrochloride
CID 54384
Levophta
CID 6917900
Cabastine
CID 3915
4-Phenylpiperidine-4-carboxylic acid, compound with toluene-p-sulphonic acid
CID 19259
Levophta; R 50547
CID 189911
Ethyl 1-(3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate
CID 20975957
1-[3-(2,2-Di-p-tolyl-acetylamino)-propyl]-4-phenyl-piperidine-4-carboxylic acid methyl ester
CID 44288485

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidin-1-ium-4-carboxylate?
The IUPAC name of 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidin-1-ium-4-carboxylate (CID 25273607) is 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidin-1-ium-4-carboxylate.
What is the SMILES notation for 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidin-1-ium-4-carboxylate?
The canonical SMILES for 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidin-1-ium-4-carboxylate is N#CC(CC[NH+]1CCC(C(=O)[O-])(c2ccccc2)CC1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidin-1-ium-4-carboxylate?
The InChIKey is UFIVBRCCIRTJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O2/c29-22-28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)18-21-30-19-16-27(17-20-30,26(31)32)23-10-4-1-5-11-23/h1-15H,16-21H2,(H,31,32).
What are the key properties of 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidin-1-ium-4-carboxylate?
1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidin-1-ium-4-carboxylate has a molecular weight of 424.54 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidin-1-ium-4-carboxylate is sourced from PubChem (CID 25273607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).