4-[6-(2,3-difluorophenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-N-ethyl-2-methylbenzamide

C29H30F2N4O3 — CID 66563521

IUPAC4-[6-(2,3-difluorophenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-N-ethyl-2-methylbenzamide
SMILESCCNC(=O)c1ccc(-n2cnc3c(NCC4CCOCC4)cc(Oc4cccc(F)c4F)cc32)cc1C
InChIInChI=1S/C29H30F2N4O3/c1-3-32-29(36)22-8-7-20(13-18(22)2)35-17-34-28-24(33-16-19-9-11-37-12-10-19)14-21(15-25(28)35)38-26-6-4-5-23(30)27(26)31/h4-8,13-15,17,19,33H,3,9-12,16H2,1-2H3,(H,32,36)
InChIKeyRHPZVGRKRMDOQE-UHFFFAOYSA-N
MW520.58 g/mol
LogP5.99
Rot. Bonds8

About 4-[6-(2,3-difluorophenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-N-ethyl-2-methylbenzamide

4-[6-(2,3-difluorophenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-N-ethyl-2-methylbenzamide (PubChem CID 66563521) has the molecular formula C29H30F2N4O3 and a molecular weight of 520.58 g/mol. Its IUPAC name is 4-[6-(2,3-difluorophenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-N-ethyl-2-methylbenzamide.

Molecular Properties

Compound Name4-[6-(2,3-difluorophenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-N-ethyl-2-methylbenzamide
PubChem CID66563521
Molecular FormulaC29H30F2N4O3
Molecular Weight520.58 g/mol
Exact Mass520.23
IUPAC Name4-[6-(2,3-difluorophenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-N-ethyl-2-methylbenzamide
SMILESCCNC(=O)c1ccc(-n2cnc3c(NCC4CCOCC4)cc(Oc4cccc(F)c4F)cc32)cc1C
InChIInChI=1S/C29H30F2N4O3/c1-3-32-29(36)22-8-7-20(13-18(22)2)35-17-34-28-24(33-16-19-9-11-37-12-10-19)14-21(15-25(28)35)38-26-6-4-5-23(30)27(26)31/h4-8,13-15,17,19,33H,3,9-12,16H2,1-2H3,(H,32,36)
InChIKeyRHPZVGRKRMDOQE-UHFFFAOYSA-N
XLogP5.99
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.58
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(2,3-difluorophenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-N-ethyl-2-methylbenzamide?
The IUPAC name of 4-[6-(2,3-difluorophenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-N-ethyl-2-methylbenzamide (CID 66563521) is 4-[6-(2,3-difluorophenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-N-ethyl-2-methylbenzamide.
What is the SMILES notation for 4-[6-(2,3-difluorophenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-N-ethyl-2-methylbenzamide?
The canonical SMILES for 4-[6-(2,3-difluorophenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-N-ethyl-2-methylbenzamide is CCNC(=O)c1ccc(-n2cnc3c(NCC4CCOCC4)cc(Oc4cccc(F)c4F)cc32)cc1C.
What is the InChIKey of 4-[6-(2,3-difluorophenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-N-ethyl-2-methylbenzamide?
The InChIKey is RHPZVGRKRMDOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N4O3/c1-3-32-29(36)22-8-7-20(13-18(22)2)35-17-34-28-24(33-16-19-9-11-37-12-10-19)14-21(15-25(28)35)38-26-6-4-5-23(30)27(26)31/h4-8,13-15,17,19,33H,3,9-12,16H2,1-2H3,(H,32,36).
What are the key properties of 4-[6-(2,3-difluorophenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-N-ethyl-2-methylbenzamide?
4-[6-(2,3-difluorophenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-N-ethyl-2-methylbenzamide has a molecular weight of 520.58 g/mol, XLogP of 5.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2,3-difluorophenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-N-ethyl-2-methylbenzamide is sourced from PubChem (CID 66563521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).