N-cyclooctyl-4-fluoro-N-methyl-5-(pyridin-4-ylmethyl)-1H-benzimidazol-2-amine

C22H27FN4 — CID 158065700

IUPACN-cyclooctyl-4-fluoro-N-methyl-5-(pyridin-4-ylmethyl)-1H-benzimidazol-2-amine
SMILESCN(c1nc2c(F)c(Cc3ccncc3)ccc2[nH]1)C1CCCCCCC1
InChIInChI=1S/C22H27FN4/c1-27(18-7-5-3-2-4-6-8-18)22-25-19-10-9-17(20(23)21(19)26-22)15-16-11-13-24-14-12-16/h9-14,18H,2-8,15H2,1H3,(H,25,26)
InChIKeyFLESABAMRCNQMW-UHFFFAOYSA-N
MW366.48 g/mol
LogP5.24
Rot. Bonds4

About N-cyclooctyl-4-fluoro-N-methyl-5-(pyridin-4-ylmethyl)-1H-benzimidazol-2-amine

N-cyclooctyl-4-fluoro-N-methyl-5-(pyridin-4-ylmethyl)-1H-benzimidazol-2-amine (PubChem CID 158065700) has the molecular formula C22H27FN4 and a molecular weight of 366.48 g/mol. Its IUPAC name is N-cyclooctyl-4-fluoro-N-methyl-5-(pyridin-4-ylmethyl)-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-cyclooctyl-4-fluoro-N-methyl-5-(pyridin-4-ylmethyl)-1H-benzimidazol-2-amine
PubChem CID158065700
Molecular FormulaC22H27FN4
Molecular Weight366.48 g/mol
Exact Mass366.22
IUPAC NameN-cyclooctyl-4-fluoro-N-methyl-5-(pyridin-4-ylmethyl)-1H-benzimidazol-2-amine
SMILESCN(c1nc2c(F)c(Cc3ccncc3)ccc2[nH]1)C1CCCCCCC1
InChIInChI=1S/C22H27FN4/c1-27(18-7-5-3-2-4-6-8-18)22-25-19-10-9-17(20(23)21(19)26-22)15-16-11-13-24-14-12-16/h9-14,18H,2-8,15H2,1H3,(H,25,26)
InChIKeyFLESABAMRCNQMW-UHFFFAOYSA-N
XLogP5.24
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.48
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-4-fluoro-N-methyl-5-(pyridin-4-ylmethyl)-1H-benzimidazol-2-amine?
The IUPAC name of N-cyclooctyl-4-fluoro-N-methyl-5-(pyridin-4-ylmethyl)-1H-benzimidazol-2-amine (CID 158065700) is N-cyclooctyl-4-fluoro-N-methyl-5-(pyridin-4-ylmethyl)-1H-benzimidazol-2-amine.
What is the SMILES notation for N-cyclooctyl-4-fluoro-N-methyl-5-(pyridin-4-ylmethyl)-1H-benzimidazol-2-amine?
The canonical SMILES for N-cyclooctyl-4-fluoro-N-methyl-5-(pyridin-4-ylmethyl)-1H-benzimidazol-2-amine is CN(c1nc2c(F)c(Cc3ccncc3)ccc2[nH]1)C1CCCCCCC1.
What is the InChIKey of N-cyclooctyl-4-fluoro-N-methyl-5-(pyridin-4-ylmethyl)-1H-benzimidazol-2-amine?
The InChIKey is FLESABAMRCNQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4/c1-27(18-7-5-3-2-4-6-8-18)22-25-19-10-9-17(20(23)21(19)26-22)15-16-11-13-24-14-12-16/h9-14,18H,2-8,15H2,1H3,(H,25,26).
What are the key properties of N-cyclooctyl-4-fluoro-N-methyl-5-(pyridin-4-ylmethyl)-1H-benzimidazol-2-amine?
N-cyclooctyl-4-fluoro-N-methyl-5-(pyridin-4-ylmethyl)-1H-benzimidazol-2-amine has a molecular weight of 366.48 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-4-fluoro-N-methyl-5-(pyridin-4-ylmethyl)-1H-benzimidazol-2-amine is sourced from PubChem (CID 158065700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).