6-(2-fluoro-4-methoxyphenoxy)-N-(oxan-4-ylmethyl)-1H-benzimidazol-4-amine

C20H22FN3O3 — CID 141350878

IUPAC6-(2-fluoro-4-methoxyphenoxy)-N-(oxan-4-ylmethyl)-1H-benzimidazol-4-amine
SMILESCOc1ccc(Oc2cc(NCC3CCOCC3)c3nc[nH]c3c2)c(F)c1
InChIInChI=1S/C20H22FN3O3/c1-25-14-2-3-19(16(21)8-14)27-15-9-17(20-18(10-15)23-12-24-20)22-11-13-4-6-26-7-5-13/h2-3,8-10,12-13,22H,4-7,11H2,1H3,(H,23,24)
InChIKeyNQJFJFBGBVDBHS-UHFFFAOYSA-N
MW371.41 g/mol
LogP4.34
Rot. Bonds6

About 6-(2-fluoro-4-methoxyphenoxy)-N-(oxan-4-ylmethyl)-1H-benzimidazol-4-amine

6-(2-fluoro-4-methoxyphenoxy)-N-(oxan-4-ylmethyl)-1H-benzimidazol-4-amine (PubChem CID 141350878) has the molecular formula C20H22FN3O3 and a molecular weight of 371.41 g/mol. Its IUPAC name is 6-(2-fluoro-4-methoxyphenoxy)-N-(oxan-4-ylmethyl)-1H-benzimidazol-4-amine.

Molecular Properties

Compound Name6-(2-fluoro-4-methoxyphenoxy)-N-(oxan-4-ylmethyl)-1H-benzimidazol-4-amine
PubChem CID141350878
Molecular FormulaC20H22FN3O3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC Name6-(2-fluoro-4-methoxyphenoxy)-N-(oxan-4-ylmethyl)-1H-benzimidazol-4-amine
SMILESCOc1ccc(Oc2cc(NCC3CCOCC3)c3nc[nH]c3c2)c(F)c1
InChIInChI=1S/C20H22FN3O3/c1-25-14-2-3-19(16(21)8-14)27-15-9-17(20-18(10-15)23-12-24-20)22-11-13-4-6-26-7-5-13/h2-3,8-10,12-13,22H,4-7,11H2,1H3,(H,23,24)
InChIKeyNQJFJFBGBVDBHS-UHFFFAOYSA-N
XLogP4.34
TPSA68.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2-fluoro-4-methoxyphenoxy)-N-(oxan-4-ylmethyl)-1H-benzimidazol-4-amine?
The IUPAC name of 6-(2-fluoro-4-methoxyphenoxy)-N-(oxan-4-ylmethyl)-1H-benzimidazol-4-amine (CID 141350878) is 6-(2-fluoro-4-methoxyphenoxy)-N-(oxan-4-ylmethyl)-1H-benzimidazol-4-amine.
What is the SMILES notation for 6-(2-fluoro-4-methoxyphenoxy)-N-(oxan-4-ylmethyl)-1H-benzimidazol-4-amine?
The canonical SMILES for 6-(2-fluoro-4-methoxyphenoxy)-N-(oxan-4-ylmethyl)-1H-benzimidazol-4-amine is COc1ccc(Oc2cc(NCC3CCOCC3)c3nc[nH]c3c2)c(F)c1.
What is the InChIKey of 6-(2-fluoro-4-methoxyphenoxy)-N-(oxan-4-ylmethyl)-1H-benzimidazol-4-amine?
The InChIKey is NQJFJFBGBVDBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3/c1-25-14-2-3-19(16(21)8-14)27-15-9-17(20-18(10-15)23-12-24-20)22-11-13-4-6-26-7-5-13/h2-3,8-10,12-13,22H,4-7,11H2,1H3,(H,23,24).
What are the key properties of 6-(2-fluoro-4-methoxyphenoxy)-N-(oxan-4-ylmethyl)-1H-benzimidazol-4-amine?
6-(2-fluoro-4-methoxyphenoxy)-N-(oxan-4-ylmethyl)-1H-benzimidazol-4-amine has a molecular weight of 371.41 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluoro-4-methoxyphenoxy)-N-(oxan-4-ylmethyl)-1H-benzimidazol-4-amine is sourced from PubChem (CID 141350878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).