tert-butyl N-[1-[5-bromo-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2-phenylethyl]carbamate

C24H28BrN3O3 — CID 77201543

IUPACtert-butyl N-[1-[5-bromo-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2-phenylethyl]carbamate
SMILESCOc1ccc(Cn2c(Br)cnc2C(Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H28BrN3O3/c1-24(2,3)31-23(29)27-20(14-17-8-6-5-7-9-17)22-26-15-21(25)28(22)16-18-10-12-19(30-4)13-11-18/h5-13,15,20H,14,16H2,1-4H3,(H,27,29)
InChIKeyPDRNCISOANPCPO-UHFFFAOYSA-N
MW486.41 g/mol
LogP5.51
Rot. Bonds7

About tert-butyl N-[1-[5-bromo-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2-phenylethyl]carbamate

tert-butyl N-[1-[5-bromo-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2-phenylethyl]carbamate (PubChem CID 77201543) has the molecular formula C24H28BrN3O3 and a molecular weight of 486.41 g/mol. Its IUPAC name is tert-butyl N-[1-[5-bromo-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-bromo-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2-phenylethyl]carbamate
PubChem CID77201543
Molecular FormulaC24H28BrN3O3
Molecular Weight486.41 g/mol
Exact Mass485.13
IUPAC Nametert-butyl N-[1-[5-bromo-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2-phenylethyl]carbamate
SMILESCOc1ccc(Cn2c(Br)cnc2C(Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H28BrN3O3/c1-24(2,3)31-23(29)27-20(14-17-8-6-5-7-9-17)22-26-15-21(25)28(22)16-18-10-12-19(30-4)13-11-18/h5-13,15,20H,14,16H2,1-4H3,(H,27,29)
InChIKeyPDRNCISOANPCPO-UHFFFAOYSA-N
XLogP5.51
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.41
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-[5-bromo-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2-phenylethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-bromo-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-bromo-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2-phenylethyl]carbamate (CID 77201543) is tert-butyl N-[1-[5-bromo-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-bromo-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-bromo-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2-phenylethyl]carbamate is COc1ccc(Cn2c(Br)cnc2C(Cc2ccccc2)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[1-[5-bromo-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2-phenylethyl]carbamate?
The InChIKey is PDRNCISOANPCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN3O3/c1-24(2,3)31-23(29)27-20(14-17-8-6-5-7-9-17)22-26-15-21(25)28(22)16-18-10-12-19(30-4)13-11-18/h5-13,15,20H,14,16H2,1-4H3,(H,27,29).
What are the key properties of tert-butyl N-[1-[5-bromo-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2-phenylethyl]carbamate?
tert-butyl N-[1-[5-bromo-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2-phenylethyl]carbamate has a molecular weight of 486.41 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-bromo-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2-phenylethyl]carbamate is sourced from PubChem (CID 77201543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).