[(1R,2S)-2-[4-(2-cyanophenyl)-N-methylanilino]cyclohexyl] ethyl carbonate

C23H26N2O3 — CID 70043844

IUPAC[(1R,2S)-2-[4-(2-cyanophenyl)-N-methylanilino]cyclohexyl] ethyl carbonate
SMILESCCOC(=O)O[C@@H]1CCCC[C@@H]1N(C)c1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C23H26N2O3/c1-3-27-23(26)28-22-11-7-6-10-21(22)25(2)19-14-12-17(13-15-19)20-9-5-4-8-18(20)16-24/h4-5,8-9,12-15,21-22H,3,6-7,10-11H2,1-2H3/t21-,22+/m0/s1
InChIKeyNLNPDLFBWSSEGY-FCHUYYIVSA-N
MW378.47 g/mol
LogP5.15
Rot. Bonds5

About [(1R,2S)-2-[4-(2-cyanophenyl)-N-methylanilino]cyclohexyl] ethyl carbonate

[(1R,2S)-2-[4-(2-cyanophenyl)-N-methylanilino]cyclohexyl] ethyl carbonate (PubChem CID 70043844) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is [(1R,2S)-2-[4-(2-cyanophenyl)-N-methylanilino]cyclohexyl] ethyl carbonate.

Molecular Properties

Compound Name[(1R,2S)-2-[4-(2-cyanophenyl)-N-methylanilino]cyclohexyl] ethyl carbonate
PubChem CID70043844
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name[(1R,2S)-2-[4-(2-cyanophenyl)-N-methylanilino]cyclohexyl] ethyl carbonate
SMILESCCOC(=O)O[C@@H]1CCCC[C@@H]1N(C)c1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C23H26N2O3/c1-3-27-23(26)28-22-11-7-6-10-21(22)25(2)19-14-12-17(13-15-19)20-9-5-4-8-18(20)16-24/h4-5,8-9,12-15,21-22H,3,6-7,10-11H2,1-2H3/t21-,22+/m0/s1
InChIKeyNLNPDLFBWSSEGY-FCHUYYIVSA-N
XLogP5.15
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.47
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[4-(2-cyanophenyl)-N-methylanilino]cyclohexyl] ethyl carbonate?
The IUPAC name of [(1R,2S)-2-[4-(2-cyanophenyl)-N-methylanilino]cyclohexyl] ethyl carbonate (CID 70043844) is [(1R,2S)-2-[4-(2-cyanophenyl)-N-methylanilino]cyclohexyl] ethyl carbonate.
What is the SMILES notation for [(1R,2S)-2-[4-(2-cyanophenyl)-N-methylanilino]cyclohexyl] ethyl carbonate?
The canonical SMILES for [(1R,2S)-2-[4-(2-cyanophenyl)-N-methylanilino]cyclohexyl] ethyl carbonate is CCOC(=O)O[C@@H]1CCCC[C@@H]1N(C)c1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of [(1R,2S)-2-[4-(2-cyanophenyl)-N-methylanilino]cyclohexyl] ethyl carbonate?
The InChIKey is NLNPDLFBWSSEGY-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-3-27-23(26)28-22-11-7-6-10-21(22)25(2)19-14-12-17(13-15-19)20-9-5-4-8-18(20)16-24/h4-5,8-9,12-15,21-22H,3,6-7,10-11H2,1-2H3/t21-,22+/m0/s1.
What are the key properties of [(1R,2S)-2-[4-(2-cyanophenyl)-N-methylanilino]cyclohexyl] ethyl carbonate?
[(1R,2S)-2-[4-(2-cyanophenyl)-N-methylanilino]cyclohexyl] ethyl carbonate has a molecular weight of 378.47 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-[4-(2-cyanophenyl)-N-methylanilino]cyclohexyl] ethyl carbonate is sourced from PubChem (CID 70043844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).