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Diphenoxylate

C30H32N2O2 — CID 13505

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H32N2O2/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
InChIKeyHYPPXZBJBPSRLK-UHFFFAOYSA-N
MW452.60 g/mol
LogP5.48
Rot. Bonds8

About Diphenoxylate

Diphenoxylate (PubChem CID 13505) has the molecular formula C30H32N2O2 and a molecular weight of 452.60 g/mol. Its IUPAC name is ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate.

Molecular Properties

Compound NameDiphenoxylate
PubChem CID13505
Molecular FormulaC30H32N2O2
Molecular Weight452.60 g/mol
Exact Mass452.25
IUPAC Nameethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H32N2O2/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
InChIKeyHYPPXZBJBPSRLK-UHFFFAOYSA-N
XLogP5.48
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Meperidine
CID 4058
Meperidine Hydrochloride
CID 5750
Diphenoxylate Hydrochloride
CID 6432394
Piperidolate
CID 4839
4-((2,2-Diphenylacetyl)oxy)-1,1-dimethylpiperidinium
CID 1734
Difenoxin Hydrochloride
CID 53447387

Frequently Asked Questions

What is the IUPAC name of Diphenoxylate?
The IUPAC name of Diphenoxylate (CID 13505) is ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate.
What is the SMILES notation for Diphenoxylate?
The canonical SMILES for Diphenoxylate is CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of Diphenoxylate?
The InChIKey is HYPPXZBJBPSRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O2/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.
What are the key properties of Diphenoxylate?
Diphenoxylate has a molecular weight of 452.60 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Diphenoxylate is sourced from PubChem (CID 13505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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