N-(4-bromophenyl)-5-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]-1-methylbenzimidazol-2-amine

C22H22BrN5O — CID 21037353

IUPACN-(4-bromophenyl)-5-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]-1-methylbenzimidazol-2-amine
SMILESCN(C)Cc1cc(Oc2ccc3c(c2)nc(Nc2ccc(Br)cc2)n3C)ccn1
InChIInChI=1S/C22H22BrN5O/c1-27(2)14-17-12-19(10-11-24-17)29-18-8-9-21-20(13-18)26-22(28(21)3)25-16-6-4-15(23)5-7-16/h4-13H,14H2,1-3H3,(H,25,26)
InChIKeyFGBSIWCFEGSIJE-UHFFFAOYSA-N
MW452.36 g/mol
LogP5.33
Rot. Bonds6

About N-(4-bromophenyl)-5-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]-1-methylbenzimidazol-2-amine

N-(4-bromophenyl)-5-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]-1-methylbenzimidazol-2-amine (PubChem CID 21037353) has the molecular formula C22H22BrN5O and a molecular weight of 452.36 g/mol. Its IUPAC name is N-(4-bromophenyl)-5-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]-1-methylbenzimidazol-2-amine.

Molecular Properties

Compound NameN-(4-bromophenyl)-5-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]-1-methylbenzimidazol-2-amine
PubChem CID21037353
Molecular FormulaC22H22BrN5O
Molecular Weight452.36 g/mol
Exact Mass451.10
IUPAC NameN-(4-bromophenyl)-5-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]-1-methylbenzimidazol-2-amine
SMILESCN(C)Cc1cc(Oc2ccc3c(c2)nc(Nc2ccc(Br)cc2)n3C)ccn1
InChIInChI=1S/C22H22BrN5O/c1-27(2)14-17-12-19(10-11-24-17)29-18-8-9-21-20(13-18)26-22(28(21)3)25-16-6-4-15(23)5-7-16/h4-13H,14H2,1-3H3,(H,25,26)
InChIKeyFGBSIWCFEGSIJE-UHFFFAOYSA-N
XLogP5.33
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.36
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-5-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]-1-methylbenzimidazol-2-amine?
The IUPAC name of N-(4-bromophenyl)-5-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]-1-methylbenzimidazol-2-amine (CID 21037353) is N-(4-bromophenyl)-5-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]-1-methylbenzimidazol-2-amine.
What is the SMILES notation for N-(4-bromophenyl)-5-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]-1-methylbenzimidazol-2-amine?
The canonical SMILES for N-(4-bromophenyl)-5-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]-1-methylbenzimidazol-2-amine is CN(C)Cc1cc(Oc2ccc3c(c2)nc(Nc2ccc(Br)cc2)n3C)ccn1.
What is the InChIKey of N-(4-bromophenyl)-5-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]-1-methylbenzimidazol-2-amine?
The InChIKey is FGBSIWCFEGSIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN5O/c1-27(2)14-17-12-19(10-11-24-17)29-18-8-9-21-20(13-18)26-22(28(21)3)25-16-6-4-15(23)5-7-16/h4-13H,14H2,1-3H3,(H,25,26).
What are the key properties of N-(4-bromophenyl)-5-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]-1-methylbenzimidazol-2-amine?
N-(4-bromophenyl)-5-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]-1-methylbenzimidazol-2-amine has a molecular weight of 452.36 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-5-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]-1-methylbenzimidazol-2-amine is sourced from PubChem (CID 21037353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).