5-bromo-3-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-1-[(4-methylphenyl)methyl]benzimidazol-2-imine

C26H28BrN3O — CID 139536001

IUPAC5-bromo-3-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-1-[(4-methylphenyl)methyl]benzimidazol-2-imine
SMILES[H]/N=c1/n(Cc2ccc(C)cc2)c2ccc(Br)cc2n1[C@H](COC)Cc1ccc(C)cc1
InChIInChI=1S/C26H28BrN3O/c1-18-4-8-20(9-5-18)14-23(17-31-3)30-25-15-22(27)12-13-24(25)29(26(30)28)16-21-10-6-19(2)7-11-21/h4-13,15,23,28H,14,16-17H2,1-3H3/b28-26-/t23-/m0/s1
InChIKeyXPNQSJHOGPLZHB-PQHDRGKASA-N
MW478.43 g/mol
LogP5.78
Rot. Bonds7

About 5-bromo-3-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-1-[(4-methylphenyl)methyl]benzimidazol-2-imine

5-bromo-3-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-1-[(4-methylphenyl)methyl]benzimidazol-2-imine (PubChem CID 139536001) has the molecular formula C26H28BrN3O and a molecular weight of 478.43 g/mol. Its IUPAC name is 5-bromo-3-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-1-[(4-methylphenyl)methyl]benzimidazol-2-imine.

Molecular Properties

Compound Name5-bromo-3-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-1-[(4-methylphenyl)methyl]benzimidazol-2-imine
PubChem CID139536001
Molecular FormulaC26H28BrN3O
Molecular Weight478.43 g/mol
Exact Mass477.14
IUPAC Name5-bromo-3-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-1-[(4-methylphenyl)methyl]benzimidazol-2-imine
SMILES[H]/N=c1/n(Cc2ccc(C)cc2)c2ccc(Br)cc2n1[C@H](COC)Cc1ccc(C)cc1
InChIInChI=1S/C26H28BrN3O/c1-18-4-8-20(9-5-18)14-23(17-31-3)30-25-15-22(27)12-13-24(25)29(26(30)28)16-21-10-6-19(2)7-11-21/h4-13,15,23,28H,14,16-17H2,1-3H3/b28-26-/t23-/m0/s1
InChIKeyXPNQSJHOGPLZHB-PQHDRGKASA-N
XLogP5.78
TPSA42.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.43
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-1-[(4-methylphenyl)methyl]benzimidazol-2-imine?
The IUPAC name of 5-bromo-3-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-1-[(4-methylphenyl)methyl]benzimidazol-2-imine (CID 139536001) is 5-bromo-3-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-1-[(4-methylphenyl)methyl]benzimidazol-2-imine.
What is the SMILES notation for 5-bromo-3-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-1-[(4-methylphenyl)methyl]benzimidazol-2-imine?
The canonical SMILES for 5-bromo-3-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-1-[(4-methylphenyl)methyl]benzimidazol-2-imine is [H]/N=c1/n(Cc2ccc(C)cc2)c2ccc(Br)cc2n1[C@H](COC)Cc1ccc(C)cc1.
What is the InChIKey of 5-bromo-3-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-1-[(4-methylphenyl)methyl]benzimidazol-2-imine?
The InChIKey is XPNQSJHOGPLZHB-PQHDRGKASA-N. The full InChI is InChI=1S/C26H28BrN3O/c1-18-4-8-20(9-5-18)14-23(17-31-3)30-25-15-22(27)12-13-24(25)29(26(30)28)16-21-10-6-19(2)7-11-21/h4-13,15,23,28H,14,16-17H2,1-3H3/b28-26-/t23-/m0/s1.
What are the key properties of 5-bromo-3-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-1-[(4-methylphenyl)methyl]benzimidazol-2-imine?
5-bromo-3-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-1-[(4-methylphenyl)methyl]benzimidazol-2-imine has a molecular weight of 478.43 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-1-[(4-methylphenyl)methyl]benzimidazol-2-imine is sourced from PubChem (CID 139536001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).