[1-(3,4-dimethylphenyl)-1-phenylprop-2-ynyl] N-cyclohexylcarbamate

C24H27NO2 — CID 30362

IUPAC[1-(3,4-dimethylphenyl)-1-phenylprop-2-ynyl] N-cyclohexylcarbamate
SMILESC#CC(OC(=O)NC1CCCCC1)(c1ccccc1)c1ccc(C)c(C)c1
InChIInChI=1S/C24H27NO2/c1-4-24(20-11-7-5-8-12-20,21-16-15-18(2)19(3)17-21)27-23(26)25-22-13-9-6-10-14-22/h1,5,7-8,11-12,15-17,22H,6,9-10,13-14H2,2-3H3,(H,25,26)
InChIKeyGHJUEIFJFIGMDD-UHFFFAOYSA-N
MW361.49 g/mol
LogP5.24
Rot. Bonds4

About [1-(3,4-dimethylphenyl)-1-phenylprop-2-ynyl] N-cyclohexylcarbamate

[1-(3,4-dimethylphenyl)-1-phenylprop-2-ynyl] N-cyclohexylcarbamate (PubChem CID 30362) has the molecular formula C24H27NO2 and a molecular weight of 361.49 g/mol. Its IUPAC name is [1-(3,4-dimethylphenyl)-1-phenylprop-2-ynyl] N-cyclohexylcarbamate.

Molecular Properties

Compound Name[1-(3,4-dimethylphenyl)-1-phenylprop-2-ynyl] N-cyclohexylcarbamate
PubChem CID30362
Molecular FormulaC24H27NO2
Molecular Weight361.49 g/mol
Exact Mass361.20
IUPAC Name[1-(3,4-dimethylphenyl)-1-phenylprop-2-ynyl] N-cyclohexylcarbamate
SMILESC#CC(OC(=O)NC1CCCCC1)(c1ccccc1)c1ccc(C)c(C)c1
InChIInChI=1S/C24H27NO2/c1-4-24(20-11-7-5-8-12-20,21-16-15-18(2)19(3)17-21)27-23(26)25-22-13-9-6-10-14-22/h1,5,7-8,11-12,15-17,22H,6,9-10,13-14H2,2-3H3,(H,25,26)
InChIKeyGHJUEIFJFIGMDD-UHFFFAOYSA-N
XLogP5.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.49
LogP ≤ 55.24
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-(3,4-dimethylphenyl)-1-phenylprop-2-ynyl] N-cyclohexylcarbamate?
The IUPAC name of [1-(3,4-dimethylphenyl)-1-phenylprop-2-ynyl] N-cyclohexylcarbamate (CID 30362) is [1-(3,4-dimethylphenyl)-1-phenylprop-2-ynyl] N-cyclohexylcarbamate.
What is the SMILES notation for [1-(3,4-dimethylphenyl)-1-phenylprop-2-ynyl] N-cyclohexylcarbamate?
The canonical SMILES for [1-(3,4-dimethylphenyl)-1-phenylprop-2-ynyl] N-cyclohexylcarbamate is C#CC(OC(=O)NC1CCCCC1)(c1ccccc1)c1ccc(C)c(C)c1.
What is the InChIKey of [1-(3,4-dimethylphenyl)-1-phenylprop-2-ynyl] N-cyclohexylcarbamate?
The InChIKey is GHJUEIFJFIGMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO2/c1-4-24(20-11-7-5-8-12-20,21-16-15-18(2)19(3)17-21)27-23(26)25-22-13-9-6-10-14-22/h1,5,7-8,11-12,15-17,22H,6,9-10,13-14H2,2-3H3,(H,25,26).
What are the key properties of [1-(3,4-dimethylphenyl)-1-phenylprop-2-ynyl] N-cyclohexylcarbamate?
[1-(3,4-dimethylphenyl)-1-phenylprop-2-ynyl] N-cyclohexylcarbamate has a molecular weight of 361.49 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethylphenyl)-1-phenylprop-2-ynyl] N-cyclohexylcarbamate is sourced from PubChem (CID 30362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).