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

C27H30FN5O3 — CID 67440098

IUPAC4-[5-ethoxy-2-fluoro-N-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(Cc2nc3c(OC)cccc3[nH]2)c2cc(OCC)cc(OC(C)C)c2F)cc1
InChIInChI=1S/C27H30FN5O3/c1-5-35-19-13-21(25(28)23(14-19)36-16(2)3)33(18-11-9-17(10-12-18)27(29)30)15-24-31-20-7-6-8-22(34-4)26(20)32-24/h6-14,16H,5,15H2,1-4H3,(H3,29,30)(H,31,32)
InChIKeyBCFPPWGNVFBFPS-UHFFFAOYSA-N
MW491.57 g/mol
LogP5.52
Rot. Bonds10

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

4-[5-ethoxy-2-fluoro-N-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide (PubChem CID 67440098) has the molecular formula C27H30FN5O3 and a molecular weight of 491.57 g/mol. Its IUPAC name is 4-[5-ethoxy-2-fluoro-N-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[5-ethoxy-2-fluoro-N-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide
PubChem CID67440098
Molecular FormulaC27H30FN5O3
Molecular Weight491.57 g/mol
Exact Mass491.23
IUPAC Name4-[5-ethoxy-2-fluoro-N-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(Cc2nc3c(OC)cccc3[nH]2)c2cc(OCC)cc(OC(C)C)c2F)cc1
InChIInChI=1S/C27H30FN5O3/c1-5-35-19-13-21(25(28)23(14-19)36-16(2)3)33(18-11-9-17(10-12-18)27(29)30)15-24-31-20-7-6-8-22(34-4)26(20)32-24/h6-14,16H,5,15H2,1-4H3,(H3,29,30)(H,31,32)
InChIKeyBCFPPWGNVFBFPS-UHFFFAOYSA-N
XLogP5.52
TPSA109.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.57
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide?
The IUPAC name of 4-[5-ethoxy-2-fluoro-N-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide (CID 67440098) is 4-[5-ethoxy-2-fluoro-N-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide.
What is the SMILES notation for 4-[5-ethoxy-2-fluoro-N-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide?
The canonical SMILES for 4-[5-ethoxy-2-fluoro-N-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N(Cc2nc3c(OC)cccc3[nH]2)c2cc(OCC)cc(OC(C)C)c2F)cc1.
What is the InChIKey of 4-[5-ethoxy-2-fluoro-N-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide?
The InChIKey is BCFPPWGNVFBFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O3/c1-5-35-19-13-21(25(28)23(14-19)36-16(2)3)33(18-11-9-17(10-12-18)27(29)30)15-24-31-20-7-6-8-22(34-4)26(20)32-24/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-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide?
4-[5-ethoxy-2-fluoro-N-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide has a molecular weight of 491.57 g/mol, XLogP of 5.52, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-ethoxy-2-fluoro-N-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide is sourced from PubChem (CID 67440098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).