tert-butyl N-[4-[4-(1-imidazol-1-ylpropyl)phenyl]phenyl]carbamate

C23H27N3O2 — CID 44586764

IUPACtert-butyl N-[4-[4-(1-imidazol-1-ylpropyl)phenyl]phenyl]carbamate
SMILESCCC(c1ccc(-c2ccc(NC(=O)OC(C)(C)C)cc2)cc1)n1ccnc1
InChIInChI=1S/C23H27N3O2/c1-5-21(26-15-14-24-16-26)19-8-6-17(7-9-19)18-10-12-20(13-11-18)25-22(27)28-23(2,3)4/h6-16,21H,5H2,1-4H3,(H,25,27)
InChIKeyWFUKZLNJLWMBFV-UHFFFAOYSA-N
MW377.49 g/mol
LogP5.90
Rot. Bonds5

About tert-butyl N-[4-[4-(1-imidazol-1-ylpropyl)phenyl]phenyl]carbamate

tert-butyl N-[4-[4-(1-imidazol-1-ylpropyl)phenyl]phenyl]carbamate (PubChem CID 44586764) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is tert-butyl N-[4-[4-(1-imidazol-1-ylpropyl)phenyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-(1-imidazol-1-ylpropyl)phenyl]phenyl]carbamate
PubChem CID44586764
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Nametert-butyl N-[4-[4-(1-imidazol-1-ylpropyl)phenyl]phenyl]carbamate
SMILESCCC(c1ccc(-c2ccc(NC(=O)OC(C)(C)C)cc2)cc1)n1ccnc1
InChIInChI=1S/C23H27N3O2/c1-5-21(26-15-14-24-16-26)19-8-6-17(7-9-19)18-10-12-20(13-11-18)25-22(27)28-23(2,3)4/h6-16,21H,5H2,1-4H3,(H,25,27)
InChIKeyWFUKZLNJLWMBFV-UHFFFAOYSA-N
XLogP5.90
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.49
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-(1-imidazol-1-ylpropyl)phenyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-(1-imidazol-1-ylpropyl)phenyl]phenyl]carbamate (CID 44586764) is tert-butyl N-[4-[4-(1-imidazol-1-ylpropyl)phenyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-(1-imidazol-1-ylpropyl)phenyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-(1-imidazol-1-ylpropyl)phenyl]phenyl]carbamate is CCC(c1ccc(-c2ccc(NC(=O)OC(C)(C)C)cc2)cc1)n1ccnc1.
What is the InChIKey of tert-butyl N-[4-[4-(1-imidazol-1-ylpropyl)phenyl]phenyl]carbamate?
The InChIKey is WFUKZLNJLWMBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-5-21(26-15-14-24-16-26)19-8-6-17(7-9-19)18-10-12-20(13-11-18)25-22(27)28-23(2,3)4/h6-16,21H,5H2,1-4H3,(H,25,27).
What are the key properties of tert-butyl N-[4-[4-(1-imidazol-1-ylpropyl)phenyl]phenyl]carbamate?
tert-butyl N-[4-[4-(1-imidazol-1-ylpropyl)phenyl]phenyl]carbamate has a molecular weight of 377.49 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-(1-imidazol-1-ylpropyl)phenyl]phenyl]carbamate is sourced from PubChem (CID 44586764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).