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

C27H30FN5O2 — CID 68813675

IUPAC4-[5-ethoxy-2-fluoro-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(Cc2nc3ccc(C)cc3[nH]2)c2cc(OCC)cc(OC(C)C)c2F)cc1
InChIInChI=1S/C27H30FN5O2/c1-5-34-20-13-23(26(28)24(14-20)35-16(2)3)33(19-9-7-18(8-10-19)27(29)30)15-25-31-21-11-6-17(4)12-22(21)32-25/h6-14,16H,5,15H2,1-4H3,(H3,29,30)(H,31,32)
InChIKeyGWZRUSJBLXTMCB-UHFFFAOYSA-N
MW475.57 g/mol
LogP5.82
Rot. Bonds9

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

4-[5-ethoxy-2-fluoro-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide (PubChem CID 68813675) has the molecular formula C27H30FN5O2 and a molecular weight of 475.57 g/mol. Its IUPAC name is 4-[5-ethoxy-2-fluoro-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[5-ethoxy-2-fluoro-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide
PubChem CID68813675
Molecular FormulaC27H30FN5O2
Molecular Weight475.57 g/mol
Exact Mass475.24
IUPAC Name4-[5-ethoxy-2-fluoro-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(Cc2nc3ccc(C)cc3[nH]2)c2cc(OCC)cc(OC(C)C)c2F)cc1
InChIInChI=1S/C27H30FN5O2/c1-5-34-20-13-23(26(28)24(14-20)35-16(2)3)33(19-9-7-18(8-10-19)27(29)30)15-25-31-21-11-6-17(4)12-22(21)32-25/h6-14,16H,5,15H2,1-4H3,(H3,29,30)(H,31,32)
InChIKeyGWZRUSJBLXTMCB-UHFFFAOYSA-N
XLogP5.82
TPSA100.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.57
LogP ≤ 55.82
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-2-fluoro-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide?
The IUPAC name of 4-[5-ethoxy-2-fluoro-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide (CID 68813675) is 4-[5-ethoxy-2-fluoro-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide.
What is the SMILES notation for 4-[5-ethoxy-2-fluoro-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide?
The canonical SMILES for 4-[5-ethoxy-2-fluoro-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N(Cc2nc3ccc(C)cc3[nH]2)c2cc(OCC)cc(OC(C)C)c2F)cc1.
What is the InChIKey of 4-[5-ethoxy-2-fluoro-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide?
The InChIKey is GWZRUSJBLXTMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O2/c1-5-34-20-13-23(26(28)24(14-20)35-16(2)3)33(19-9-7-18(8-10-19)27(29)30)15-25-31-21-11-6-17(4)12-22(21)32-25/h6-14,16H,5,15H2,1-4H3,(H3,29,30)(H,31,32).
What are the key properties of 4-[5-ethoxy-2-fluoro-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide?
4-[5-ethoxy-2-fluoro-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide has a molecular weight of 475.57 g/mol, XLogP of 5.82, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-ethoxy-2-fluoro-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide is sourced from PubChem (CID 68813675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).