[(1S)-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] N-(4-propan-2-ylphenyl)carbamate

C21H22ClN3O2 — CID 71816500

IUPAC[(1S)-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] N-(4-propan-2-ylphenyl)carbamate
SMILESCC(C)c1ccc(NC(=O)O[C@H](Cn2ccnc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H22ClN3O2/c1-15(2)16-5-9-19(10-6-16)24-21(26)27-20(13-25-12-11-23-14-25)17-3-7-18(22)8-4-17/h3-12,14-15,20H,13H2,1-2H3,(H,24,26)/t20-/m1/s1
InChIKeyJBMGTRUHKILUNG-HXUWFJFHSA-N
MW383.88 g/mol
LogP5.65
Rot. Bonds6

About [(1S)-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] N-(4-propan-2-ylphenyl)carbamate

[(1S)-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] N-(4-propan-2-ylphenyl)carbamate (PubChem CID 71816500) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is [(1S)-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] N-(4-propan-2-ylphenyl)carbamate.

Molecular Properties

Compound Name[(1S)-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] N-(4-propan-2-ylphenyl)carbamate
PubChem CID71816500
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name[(1S)-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] N-(4-propan-2-ylphenyl)carbamate
SMILESCC(C)c1ccc(NC(=O)O[C@H](Cn2ccnc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H22ClN3O2/c1-15(2)16-5-9-19(10-6-16)24-21(26)27-20(13-25-12-11-23-14-25)17-3-7-18(22)8-4-17/h3-12,14-15,20H,13H2,1-2H3,(H,24,26)/t20-/m1/s1
InChIKeyJBMGTRUHKILUNG-HXUWFJFHSA-N
XLogP5.65
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.88
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] N-(4-propan-2-ylphenyl)carbamate?
The IUPAC name of [(1S)-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] N-(4-propan-2-ylphenyl)carbamate (CID 71816500) is [(1S)-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] N-(4-propan-2-ylphenyl)carbamate.
What is the SMILES notation for [(1S)-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] N-(4-propan-2-ylphenyl)carbamate?
The canonical SMILES for [(1S)-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] N-(4-propan-2-ylphenyl)carbamate is CC(C)c1ccc(NC(=O)O[C@H](Cn2ccnc2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [(1S)-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] N-(4-propan-2-ylphenyl)carbamate?
The InChIKey is JBMGTRUHKILUNG-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-15(2)16-5-9-19(10-6-16)24-21(26)27-20(13-25-12-11-23-14-25)17-3-7-18(22)8-4-17/h3-12,14-15,20H,13H2,1-2H3,(H,24,26)/t20-/m1/s1.
What are the key properties of [(1S)-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] N-(4-propan-2-ylphenyl)carbamate?
[(1S)-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] N-(4-propan-2-ylphenyl)carbamate has a molecular weight of 383.88 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] N-(4-propan-2-ylphenyl)carbamate is sourced from PubChem (CID 71816500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).