4-[[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(1-methyl-4-phenylimidazol-2-yl)methyl]amino]benzenecarboximidamide

C29H32FN5O2 — CID 68815937

IUPAC4-[[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(1-methyl-4-phenylimidazol-2-yl)methyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NC(c2cc(OCC)cc(OC(C)C)c2F)c2nc(-c3ccccc3)cn2C)cc1
InChIInChI=1S/C29H32FN5O2/c1-5-36-22-15-23(26(30)25(16-22)37-18(2)3)27(33-21-13-11-20(12-14-21)28(31)32)29-34-24(17-35(29)4)19-9-7-6-8-10-19/h6-18,27,33H,5H2,1-4H3,(H3,31,32)
InChIKeyVLUAWJZKVDKCMV-UHFFFAOYSA-N
MW501.61 g/mol
LogP5.90
Rot. Bonds10

About 4-[[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(1-methyl-4-phenylimidazol-2-yl)methyl]amino]benzenecarboximidamide

4-[[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(1-methyl-4-phenylimidazol-2-yl)methyl]amino]benzenecarboximidamide (PubChem CID 68815937) has the molecular formula C29H32FN5O2 and a molecular weight of 501.61 g/mol. Its IUPAC name is 4-[[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(1-methyl-4-phenylimidazol-2-yl)methyl]amino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(1-methyl-4-phenylimidazol-2-yl)methyl]amino]benzenecarboximidamide
PubChem CID68815937
Molecular FormulaC29H32FN5O2
Molecular Weight501.61 g/mol
Exact Mass501.25
IUPAC Name4-[[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(1-methyl-4-phenylimidazol-2-yl)methyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NC(c2cc(OCC)cc(OC(C)C)c2F)c2nc(-c3ccccc3)cn2C)cc1
InChIInChI=1S/C29H32FN5O2/c1-5-36-22-15-23(26(30)25(16-22)37-18(2)3)27(33-21-13-11-20(12-14-21)28(31)32)29-34-24(17-35(29)4)19-9-7-6-8-10-19/h6-18,27,33H,5H2,1-4H3,(H3,31,32)
InChIKeyVLUAWJZKVDKCMV-UHFFFAOYSA-N
XLogP5.90
TPSA98.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.61
LogP ≤ 55.90
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-3-propan-2-yloxyphenyl)-(1-methyl-4-phenylimidazol-2-yl)methyl]amino]benzenecarboximidamide?
The IUPAC name of 4-[[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(1-methyl-4-phenylimidazol-2-yl)methyl]amino]benzenecarboximidamide (CID 68815937) is 4-[[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(1-methyl-4-phenylimidazol-2-yl)methyl]amino]benzenecarboximidamide.
What is the SMILES notation for 4-[[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(1-methyl-4-phenylimidazol-2-yl)methyl]amino]benzenecarboximidamide?
The canonical SMILES for 4-[[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(1-methyl-4-phenylimidazol-2-yl)methyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NC(c2cc(OCC)cc(OC(C)C)c2F)c2nc(-c3ccccc3)cn2C)cc1.
What is the InChIKey of 4-[[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(1-methyl-4-phenylimidazol-2-yl)methyl]amino]benzenecarboximidamide?
The InChIKey is VLUAWJZKVDKCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O2/c1-5-36-22-15-23(26(30)25(16-22)37-18(2)3)27(33-21-13-11-20(12-14-21)28(31)32)29-34-24(17-35(29)4)19-9-7-6-8-10-19/h6-18,27,33H,5H2,1-4H3,(H3,31,32).
What are the key properties of 4-[[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(1-methyl-4-phenylimidazol-2-yl)methyl]amino]benzenecarboximidamide?
4-[[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)-(1-methyl-4-phenylimidazol-2-yl)methyl]amino]benzenecarboximidamide has a molecular weight of 501.61 g/mol, XLogP of 5.90, 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-3-propan-2-yloxyphenyl)-(1-methyl-4-phenylimidazol-2-yl)methyl]amino]benzenecarboximidamide is sourced from PubChem (CID 68815937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).