N-[(4-bromophenyl)methyl]-N-methyl-2-[[3-methyl-2-(1-methylsulfinylbenzimidazol-2-yl)-4-pyridinyl]oxy]ethanamine

C24H25BrN4O2S — CID 67587606

IUPACN-[(4-bromophenyl)methyl]-N-methyl-2-[[3-methyl-2-(1-methylsulfinylbenzimidazol-2-yl)-4-pyridinyl]oxy]ethanamine
SMILESCc1c(OCCN(C)Cc2ccc(Br)cc2)ccnc1-c1nc2ccccc2n1S(C)=O
InChIInChI=1S/C24H25BrN4O2S/c1-17-22(31-15-14-28(2)16-18-8-10-19(25)11-9-18)12-13-26-23(17)24-27-20-6-4-5-7-21(20)29(24)32(3)30/h4-13H,14-16H2,1-3H3
InChIKeyNYCQVGFWJOSFFO-UHFFFAOYSA-N
MW513.46 g/mol
LogP4.82
Rot. Bonds8

About N-[(4-bromophenyl)methyl]-N-methyl-2-[[3-methyl-2-(1-methylsulfinylbenzimidazol-2-yl)-4-pyridinyl]oxy]ethanamine

N-[(4-bromophenyl)methyl]-N-methyl-2-[[3-methyl-2-(1-methylsulfinylbenzimidazol-2-yl)-4-pyridinyl]oxy]ethanamine (PubChem CID 67587606) has the molecular formula C24H25BrN4O2S and a molecular weight of 513.46 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N-methyl-2-[[3-methyl-2-(1-methylsulfinylbenzimidazol-2-yl)-4-pyridinyl]oxy]ethanamine.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-N-methyl-2-[[3-methyl-2-(1-methylsulfinylbenzimidazol-2-yl)-4-pyridinyl]oxy]ethanamine
PubChem CID67587606
Molecular FormulaC24H25BrN4O2S
Molecular Weight513.46 g/mol
Exact Mass512.09
IUPAC NameN-[(4-bromophenyl)methyl]-N-methyl-2-[[3-methyl-2-(1-methylsulfinylbenzimidazol-2-yl)-4-pyridinyl]oxy]ethanamine
SMILESCc1c(OCCN(C)Cc2ccc(Br)cc2)ccnc1-c1nc2ccccc2n1S(C)=O
InChIInChI=1S/C24H25BrN4O2S/c1-17-22(31-15-14-28(2)16-18-8-10-19(25)11-9-18)12-13-26-23(17)24-27-20-6-4-5-7-21(20)29(24)32(3)30/h4-13H,14-16H2,1-3H3
InChIKeyNYCQVGFWJOSFFO-UHFFFAOYSA-N
XLogP4.82
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.46
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-N-methyl-2-[[3-methyl-2-(1-methylsulfinylbenzimidazol-2-yl)-4-pyridinyl]oxy]ethanamine?
The IUPAC name of N-[(4-bromophenyl)methyl]-N-methyl-2-[[3-methyl-2-(1-methylsulfinylbenzimidazol-2-yl)-4-pyridinyl]oxy]ethanamine (CID 67587606) is N-[(4-bromophenyl)methyl]-N-methyl-2-[[3-methyl-2-(1-methylsulfinylbenzimidazol-2-yl)-4-pyridinyl]oxy]ethanamine.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-N-methyl-2-[[3-methyl-2-(1-methylsulfinylbenzimidazol-2-yl)-4-pyridinyl]oxy]ethanamine?
The canonical SMILES for N-[(4-bromophenyl)methyl]-N-methyl-2-[[3-methyl-2-(1-methylsulfinylbenzimidazol-2-yl)-4-pyridinyl]oxy]ethanamine is Cc1c(OCCN(C)Cc2ccc(Br)cc2)ccnc1-c1nc2ccccc2n1S(C)=O.
What is the InChIKey of N-[(4-bromophenyl)methyl]-N-methyl-2-[[3-methyl-2-(1-methylsulfinylbenzimidazol-2-yl)-4-pyridinyl]oxy]ethanamine?
The InChIKey is NYCQVGFWJOSFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN4O2S/c1-17-22(31-15-14-28(2)16-18-8-10-19(25)11-9-18)12-13-26-23(17)24-27-20-6-4-5-7-21(20)29(24)32(3)30/h4-13H,14-16H2,1-3H3.
What are the key properties of N-[(4-bromophenyl)methyl]-N-methyl-2-[[3-methyl-2-(1-methylsulfinylbenzimidazol-2-yl)-4-pyridinyl]oxy]ethanamine?
N-[(4-bromophenyl)methyl]-N-methyl-2-[[3-methyl-2-(1-methylsulfinylbenzimidazol-2-yl)-4-pyridinyl]oxy]ethanamine has a molecular weight of 513.46 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-N-methyl-2-[[3-methyl-2-(1-methylsulfinylbenzimidazol-2-yl)-4-pyridinyl]oxy]ethanamine is sourced from PubChem (CID 67587606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).