methyl N-[4-[[1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamoyl]phenyl]carbamate

C22H20BrN3O3 — CID 129210060

IUPACmethyl N-[4-[[1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamoyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(C(=O)NC(Cc2ccccc2)c2ccc(Br)cn2)cc1
InChIInChI=1S/C22H20BrN3O3/c1-29-22(28)25-18-10-7-16(8-11-18)21(27)26-20(13-15-5-3-2-4-6-15)19-12-9-17(23)14-24-19/h2-12,14,20H,13H2,1H3,(H,25,28)(H,26,27)
InChIKeyBZKAARCHLSUUKY-UHFFFAOYSA-N
MW454.32 g/mol
LogP4.74
Rot. Bonds6

About methyl N-[4-[[1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamoyl]phenyl]carbamate

methyl N-[4-[[1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamoyl]phenyl]carbamate (PubChem CID 129210060) has the molecular formula C22H20BrN3O3 and a molecular weight of 454.32 g/mol. Its IUPAC name is methyl N-[4-[[1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamoyl]phenyl]carbamate
PubChem CID129210060
Molecular FormulaC22H20BrN3O3
Molecular Weight454.32 g/mol
Exact Mass453.07
IUPAC Namemethyl N-[4-[[1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamoyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(C(=O)NC(Cc2ccccc2)c2ccc(Br)cn2)cc1
InChIInChI=1S/C22H20BrN3O3/c1-29-22(28)25-18-10-7-16(8-11-18)21(27)26-20(13-15-5-3-2-4-6-15)19-12-9-17(23)14-24-19/h2-12,14,20H,13H2,1H3,(H,25,28)(H,26,27)
InChIKeyBZKAARCHLSUUKY-UHFFFAOYSA-N
XLogP4.74
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.32
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl N-[4-[[1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamoyl]phenyl]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 methyl N-[4-[[1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamoyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamoyl]phenyl]carbamate (CID 129210060) is methyl N-[4-[[1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamoyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamoyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamoyl]phenyl]carbamate is COC(=O)Nc1ccc(C(=O)NC(Cc2ccccc2)c2ccc(Br)cn2)cc1.
What is the InChIKey of methyl N-[4-[[1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamoyl]phenyl]carbamate?
The InChIKey is BZKAARCHLSUUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O3/c1-29-22(28)25-18-10-7-16(8-11-18)21(27)26-20(13-15-5-3-2-4-6-15)19-12-9-17(23)14-24-19/h2-12,14,20H,13H2,1H3,(H,25,28)(H,26,27).
What are the key properties of methyl N-[4-[[1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamoyl]phenyl]carbamate?
methyl N-[4-[[1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamoyl]phenyl]carbamate has a molecular weight of 454.32 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 129210060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).