tert-butyl N-[3-oxo-1-phenyl-3-(1-phenylimidazol-2-yl)propyl]-N-phenylcarbamate

C29H29N3O3 — CID 138973770

IUPACtert-butyl N-[3-oxo-1-phenyl-3-(1-phenylimidazol-2-yl)propyl]-N-phenylcarbamate
SMILESCC(C)(C)OC(=O)N(c1ccccc1)C(CC(=O)c1nccn1-c1ccccc1)c1ccccc1
InChIInChI=1S/C29H29N3O3/c1-29(2,3)35-28(34)32(24-17-11-6-12-18-24)25(22-13-7-4-8-14-22)21-26(33)27-30-19-20-31(27)23-15-9-5-10-16-23/h4-20,25H,21H2,1-3H3
InChIKeyUCSBJCMAWANHTR-UHFFFAOYSA-N
MW467.57 g/mol
LogP6.63
Rot. Bonds7

About tert-butyl N-[3-oxo-1-phenyl-3-(1-phenylimidazol-2-yl)propyl]-N-phenylcarbamate

tert-butyl N-[3-oxo-1-phenyl-3-(1-phenylimidazol-2-yl)propyl]-N-phenylcarbamate (PubChem CID 138973770) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is tert-butyl N-[3-oxo-1-phenyl-3-(1-phenylimidazol-2-yl)propyl]-N-phenylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-oxo-1-phenyl-3-(1-phenylimidazol-2-yl)propyl]-N-phenylcarbamate
PubChem CID138973770
Molecular FormulaC29H29N3O3
Molecular Weight467.57 g/mol
Exact Mass467.22
IUPAC Nametert-butyl N-[3-oxo-1-phenyl-3-(1-phenylimidazol-2-yl)propyl]-N-phenylcarbamate
SMILESCC(C)(C)OC(=O)N(c1ccccc1)C(CC(=O)c1nccn1-c1ccccc1)c1ccccc1
InChIInChI=1S/C29H29N3O3/c1-29(2,3)35-28(34)32(24-17-11-6-12-18-24)25(22-13-7-4-8-14-22)21-26(33)27-30-19-20-31(27)23-15-9-5-10-16-23/h4-20,25H,21H2,1-3H3
InChIKeyUCSBJCMAWANHTR-UHFFFAOYSA-N
XLogP6.63
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-oxo-1-phenyl-3-(1-phenylimidazol-2-yl)propyl]-N-phenylcarbamate?
The IUPAC name of tert-butyl N-[3-oxo-1-phenyl-3-(1-phenylimidazol-2-yl)propyl]-N-phenylcarbamate (CID 138973770) is tert-butyl N-[3-oxo-1-phenyl-3-(1-phenylimidazol-2-yl)propyl]-N-phenylcarbamate.
What is the SMILES notation for tert-butyl N-[3-oxo-1-phenyl-3-(1-phenylimidazol-2-yl)propyl]-N-phenylcarbamate?
The canonical SMILES for tert-butyl N-[3-oxo-1-phenyl-3-(1-phenylimidazol-2-yl)propyl]-N-phenylcarbamate is CC(C)(C)OC(=O)N(c1ccccc1)C(CC(=O)c1nccn1-c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[3-oxo-1-phenyl-3-(1-phenylimidazol-2-yl)propyl]-N-phenylcarbamate?
The InChIKey is UCSBJCMAWANHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3/c1-29(2,3)35-28(34)32(24-17-11-6-12-18-24)25(22-13-7-4-8-14-22)21-26(33)27-30-19-20-31(27)23-15-9-5-10-16-23/h4-20,25H,21H2,1-3H3.
What are the key properties of tert-butyl N-[3-oxo-1-phenyl-3-(1-phenylimidazol-2-yl)propyl]-N-phenylcarbamate?
tert-butyl N-[3-oxo-1-phenyl-3-(1-phenylimidazol-2-yl)propyl]-N-phenylcarbamate has a molecular weight of 467.57 g/mol, XLogP of 6.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-oxo-1-phenyl-3-(1-phenylimidazol-2-yl)propyl]-N-phenylcarbamate is sourced from PubChem (CID 138973770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).