1,1-diphenylprop-2-ynyl N-cyclohexylcarbamate

C22H23NO2 — CID 24912

IUPAC1,1-diphenylprop-2-ynyl N-cyclohexylcarbamate
SMILESC#CC(OC(=O)NC1CCCCC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H23NO2/c1-2-22(18-12-6-3-7-13-18,19-14-8-4-9-15-19)25-21(24)23-20-16-10-5-11-17-20/h1,3-4,6-9,12-15,20H,5,10-11,16-17H2,(H,23,24)
InChIKeyNBEALWAVEGMZQY-UHFFFAOYSA-N
MW333.43 g/mol
LogP4.62
Rot. Bonds4

About 1,1-diphenylprop-2-ynyl N-cyclohexylcarbamate

1,1-diphenylprop-2-ynyl N-cyclohexylcarbamate (PubChem CID 24912) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is 1,1-diphenylprop-2-ynyl N-cyclohexylcarbamate.

Molecular Properties

Compound Name1,1-diphenylprop-2-ynyl N-cyclohexylcarbamate
PubChem CID24912
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Name1,1-diphenylprop-2-ynyl N-cyclohexylcarbamate
SMILESC#CC(OC(=O)NC1CCCCC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H23NO2/c1-2-22(18-12-6-3-7-13-18,19-14-8-4-9-15-19)25-21(24)23-20-16-10-5-11-17-20/h1,3-4,6-9,12-15,20H,5,10-11,16-17H2,(H,23,24)
InChIKeyNBEALWAVEGMZQY-UHFFFAOYSA-N
XLogP4.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-diphenylprop-2-ynyl N-cyclohexylcarbamate?
The IUPAC name of 1,1-diphenylprop-2-ynyl N-cyclohexylcarbamate (CID 24912) is 1,1-diphenylprop-2-ynyl N-cyclohexylcarbamate.
What is the SMILES notation for 1,1-diphenylprop-2-ynyl N-cyclohexylcarbamate?
The canonical SMILES for 1,1-diphenylprop-2-ynyl N-cyclohexylcarbamate is C#CC(OC(=O)NC1CCCCC1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1,1-diphenylprop-2-ynyl N-cyclohexylcarbamate?
The InChIKey is NBEALWAVEGMZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2/c1-2-22(18-12-6-3-7-13-18,19-14-8-4-9-15-19)25-21(24)23-20-16-10-5-11-17-20/h1,3-4,6-9,12-15,20H,5,10-11,16-17H2,(H,23,24).
What are the key properties of 1,1-diphenylprop-2-ynyl N-cyclohexylcarbamate?
1,1-diphenylprop-2-ynyl N-cyclohexylcarbamate has a molecular weight of 333.43 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diphenylprop-2-ynyl N-cyclohexylcarbamate is sourced from PubChem (CID 24912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).