2-[4-[2-(2-fluoro-6-methoxyphenyl)-7-methyl-3H-benzimidazol-5-yl]piperidin-1-yl]-N-methylethanamine

C23H29FN4O — CID 45487323

IUPAC2-[4-[2-(2-fluoro-6-methoxyphenyl)-7-methyl-3H-benzimidazol-5-yl]piperidin-1-yl]-N-methylethanamine
SMILESCNCCN1CCC(c2cc(C)c3nc(-c4c(F)cccc4OC)[nH]c3c2)CC1
InChIInChI=1S/C23H29FN4O/c1-15-13-17(16-7-10-28(11-8-16)12-9-25-2)14-19-22(15)27-23(26-19)21-18(24)5-4-6-20(21)29-3/h4-6,13-14,16,25H,7-12H2,1-3H3,(H,26,27)
InChIKeyZLRRUTKULBYBCH-UHFFFAOYSA-N
MW396.51 g/mol
LogP4.08
Rot. Bonds6

About 2-[4-[2-(2-fluoro-6-methoxyphenyl)-7-methyl-3H-benzimidazol-5-yl]piperidin-1-yl]-N-methylethanamine

2-[4-[2-(2-fluoro-6-methoxyphenyl)-7-methyl-3H-benzimidazol-5-yl]piperidin-1-yl]-N-methylethanamine (PubChem CID 45487323) has the molecular formula C23H29FN4O and a molecular weight of 396.51 g/mol. Its IUPAC name is 2-[4-[2-(2-fluoro-6-methoxyphenyl)-7-methyl-3H-benzimidazol-5-yl]piperidin-1-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[4-[2-(2-fluoro-6-methoxyphenyl)-7-methyl-3H-benzimidazol-5-yl]piperidin-1-yl]-N-methylethanamine
PubChem CID45487323
Molecular FormulaC23H29FN4O
Molecular Weight396.51 g/mol
Exact Mass396.23
IUPAC Name2-[4-[2-(2-fluoro-6-methoxyphenyl)-7-methyl-3H-benzimidazol-5-yl]piperidin-1-yl]-N-methylethanamine
SMILESCNCCN1CCC(c2cc(C)c3nc(-c4c(F)cccc4OC)[nH]c3c2)CC1
InChIInChI=1S/C23H29FN4O/c1-15-13-17(16-7-10-28(11-8-16)12-9-25-2)14-19-22(15)27-23(26-19)21-18(24)5-4-6-20(21)29-3/h4-6,13-14,16,25H,7-12H2,1-3H3,(H,26,27)
InChIKeyZLRRUTKULBYBCH-UHFFFAOYSA-N
XLogP4.08
TPSA53.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-fluoro-6-methoxyphenyl)-7-methyl-3H-benzimidazol-5-yl]piperidin-1-yl]-N-methylethanamine?
The IUPAC name of 2-[4-[2-(2-fluoro-6-methoxyphenyl)-7-methyl-3H-benzimidazol-5-yl]piperidin-1-yl]-N-methylethanamine (CID 45487323) is 2-[4-[2-(2-fluoro-6-methoxyphenyl)-7-methyl-3H-benzimidazol-5-yl]piperidin-1-yl]-N-methylethanamine.
What is the SMILES notation for 2-[4-[2-(2-fluoro-6-methoxyphenyl)-7-methyl-3H-benzimidazol-5-yl]piperidin-1-yl]-N-methylethanamine?
The canonical SMILES for 2-[4-[2-(2-fluoro-6-methoxyphenyl)-7-methyl-3H-benzimidazol-5-yl]piperidin-1-yl]-N-methylethanamine is CNCCN1CCC(c2cc(C)c3nc(-c4c(F)cccc4OC)[nH]c3c2)CC1.
What is the InChIKey of 2-[4-[2-(2-fluoro-6-methoxyphenyl)-7-methyl-3H-benzimidazol-5-yl]piperidin-1-yl]-N-methylethanamine?
The InChIKey is ZLRRUTKULBYBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O/c1-15-13-17(16-7-10-28(11-8-16)12-9-25-2)14-19-22(15)27-23(26-19)21-18(24)5-4-6-20(21)29-3/h4-6,13-14,16,25H,7-12H2,1-3H3,(H,26,27).
What are the key properties of 2-[4-[2-(2-fluoro-6-methoxyphenyl)-7-methyl-3H-benzimidazol-5-yl]piperidin-1-yl]-N-methylethanamine?
2-[4-[2-(2-fluoro-6-methoxyphenyl)-7-methyl-3H-benzimidazol-5-yl]piperidin-1-yl]-N-methylethanamine has a molecular weight of 396.51 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-fluoro-6-methoxyphenyl)-7-methyl-3H-benzimidazol-5-yl]piperidin-1-yl]-N-methylethanamine is sourced from PubChem (CID 45487323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).