4-[[(R)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide

C28H30FN5O2 — CID 91754235

IUPAC4-[[(R)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N[C@@H](c2ncc(-c3ccccc3)[nH]2)c2cc(OCC)cc(OC(C)C)c2F)cc1
InChIInChI=1S/C28H30FN5O2/c1-4-35-21-14-22(25(29)24(15-21)36-17(2)3)26(33-20-12-10-19(11-13-20)27(30)31)28-32-16-23(34-28)18-8-6-5-7-9-18/h5-17,26,33H,4H2,1-3H3,(H3,30,31)(H,32,34)/t26-/m1/s1
InChIKeyFEJKACPKVXNBAK-AREMUKBSSA-N
MW487.58 g/mol
LogP5.89
Rot. Bonds10

About 4-[[(R)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide

4-[[(R)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide (PubChem CID 91754235) has the molecular formula C28H30FN5O2 and a molecular weight of 487.58 g/mol. Its IUPAC name is 4-[[(R)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[(R)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide
PubChem CID91754235
Molecular FormulaC28H30FN5O2
Molecular Weight487.58 g/mol
Exact Mass487.24
IUPAC Name4-[[(R)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N[C@@H](c2ncc(-c3ccccc3)[nH]2)c2cc(OCC)cc(OC(C)C)c2F)cc1
InChIInChI=1S/C28H30FN5O2/c1-4-35-21-14-22(25(29)24(15-21)36-17(2)3)26(33-20-12-10-19(11-13-20)27(30)31)28-32-16-23(34-28)18-8-6-5-7-9-18/h5-17,26,33H,4H2,1-3H3,(H3,30,31)(H,32,34)/t26-/m1/s1
InChIKeyFEJKACPKVXNBAK-AREMUKBSSA-N
XLogP5.89
TPSA109.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 55.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[(R)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(R)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide?
The IUPAC name of 4-[[(R)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide (CID 91754235) is 4-[[(R)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide.
What is the SMILES notation for 4-[[(R)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide?
The canonical SMILES for 4-[[(R)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N[C@@H](c2ncc(-c3ccccc3)[nH]2)c2cc(OCC)cc(OC(C)C)c2F)cc1.
What is the InChIKey of 4-[[(R)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide?
The InChIKey is FEJKACPKVXNBAK-AREMUKBSSA-N. The full InChI is InChI=1S/C28H30FN5O2/c1-4-35-21-14-22(25(29)24(15-21)36-17(2)3)26(33-20-12-10-19(11-13-20)27(30)31)28-32-16-23(34-28)18-8-6-5-7-9-18/h5-17,26,33H,4H2,1-3H3,(H3,30,31)(H,32,34)/t26-/m1/s1.
What are the key properties of 4-[[(R)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide?
4-[[(R)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide has a molecular weight of 487.58 g/mol, XLogP of 5.89, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(R)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide is sourced from PubChem (CID 91754235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).