4-[5-ethoxy-N-[(6-ethyl-1H-benzimidazol-2-yl)methyl]-2-fluoro-3-propan-2-yloxyanilino]benzenecarboximidamide

C28H32FN5O2 — CID 68814537

IUPAC4-[5-ethoxy-N-[(6-ethyl-1H-benzimidazol-2-yl)methyl]-2-fluoro-3-propan-2-yloxyanilino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(Cc2nc3ccc(CC)cc3[nH]2)c2cc(OCC)cc(OC(C)C)c2F)cc1
InChIInChI=1S/C28H32FN5O2/c1-5-18-7-12-22-23(13-18)33-26(32-22)16-34(20-10-8-19(9-11-20)28(30)31)24-14-21(35-6-2)15-25(27(24)29)36-17(3)4/h7-15,17H,5-6,16H2,1-4H3,(H3,30,31)(H,32,33)
InChIKeyIMBAYPVIPWOAAB-UHFFFAOYSA-N
MW489.60 g/mol
LogP6.07
Rot. Bonds10

About 4-[5-ethoxy-N-[(6-ethyl-1H-benzimidazol-2-yl)methyl]-2-fluoro-3-propan-2-yloxyanilino]benzenecarboximidamide

4-[5-ethoxy-N-[(6-ethyl-1H-benzimidazol-2-yl)methyl]-2-fluoro-3-propan-2-yloxyanilino]benzenecarboximidamide (PubChem CID 68814537) has the molecular formula C28H32FN5O2 and a molecular weight of 489.60 g/mol. Its IUPAC name is 4-[5-ethoxy-N-[(6-ethyl-1H-benzimidazol-2-yl)methyl]-2-fluoro-3-propan-2-yloxyanilino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[5-ethoxy-N-[(6-ethyl-1H-benzimidazol-2-yl)methyl]-2-fluoro-3-propan-2-yloxyanilino]benzenecarboximidamide
PubChem CID68814537
Molecular FormulaC28H32FN5O2
Molecular Weight489.60 g/mol
Exact Mass489.25
IUPAC Name4-[5-ethoxy-N-[(6-ethyl-1H-benzimidazol-2-yl)methyl]-2-fluoro-3-propan-2-yloxyanilino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(Cc2nc3ccc(CC)cc3[nH]2)c2cc(OCC)cc(OC(C)C)c2F)cc1
InChIInChI=1S/C28H32FN5O2/c1-5-18-7-12-22-23(13-18)33-26(32-22)16-34(20-10-8-19(9-11-20)28(30)31)24-14-21(35-6-2)15-25(27(24)29)36-17(3)4/h7-15,17H,5-6,16H2,1-4H3,(H3,30,31)(H,32,33)
InChIKeyIMBAYPVIPWOAAB-UHFFFAOYSA-N
XLogP6.07
TPSA100.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.60
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-ethoxy-N-[(6-ethyl-1H-benzimidazol-2-yl)methyl]-2-fluoro-3-propan-2-yloxyanilino]benzenecarboximidamide?
The IUPAC name of 4-[5-ethoxy-N-[(6-ethyl-1H-benzimidazol-2-yl)methyl]-2-fluoro-3-propan-2-yloxyanilino]benzenecarboximidamide (CID 68814537) is 4-[5-ethoxy-N-[(6-ethyl-1H-benzimidazol-2-yl)methyl]-2-fluoro-3-propan-2-yloxyanilino]benzenecarboximidamide.
What is the SMILES notation for 4-[5-ethoxy-N-[(6-ethyl-1H-benzimidazol-2-yl)methyl]-2-fluoro-3-propan-2-yloxyanilino]benzenecarboximidamide?
The canonical SMILES for 4-[5-ethoxy-N-[(6-ethyl-1H-benzimidazol-2-yl)methyl]-2-fluoro-3-propan-2-yloxyanilino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N(Cc2nc3ccc(CC)cc3[nH]2)c2cc(OCC)cc(OC(C)C)c2F)cc1.
What is the InChIKey of 4-[5-ethoxy-N-[(6-ethyl-1H-benzimidazol-2-yl)methyl]-2-fluoro-3-propan-2-yloxyanilino]benzenecarboximidamide?
The InChIKey is IMBAYPVIPWOAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O2/c1-5-18-7-12-22-23(13-18)33-26(32-22)16-34(20-10-8-19(9-11-20)28(30)31)24-14-21(35-6-2)15-25(27(24)29)36-17(3)4/h7-15,17H,5-6,16H2,1-4H3,(H3,30,31)(H,32,33).
What are the key properties of 4-[5-ethoxy-N-[(6-ethyl-1H-benzimidazol-2-yl)methyl]-2-fluoro-3-propan-2-yloxyanilino]benzenecarboximidamide?
4-[5-ethoxy-N-[(6-ethyl-1H-benzimidazol-2-yl)methyl]-2-fluoro-3-propan-2-yloxyanilino]benzenecarboximidamide has a molecular weight of 489.60 g/mol, XLogP of 6.07, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-ethoxy-N-[(6-ethyl-1H-benzimidazol-2-yl)methyl]-2-fluoro-3-propan-2-yloxyanilino]benzenecarboximidamide is sourced from PubChem (CID 68814537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).