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

C28H31N5O2 — CID 118729814

IUPAC4-[[(3-ethoxy-4-propan-2-yloxyphenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NC(c2ccc(OC(C)C)c(OCC)c2)c2ncc(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/C28H31N5O2/c1-4-34-25-16-21(12-15-24(25)35-18(2)3)26(32-22-13-10-20(11-14-22)27(29)30)28-31-17-23(33-28)19-8-6-5-7-9-19/h5-18,26,32H,4H2,1-3H3,(H3,29,30)(H,31,33)
InChIKeyNJCYBVARUNHPMG-UHFFFAOYSA-N
MW469.59 g/mol
LogP5.75
Rot. Bonds10

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

4-[[(3-ethoxy-4-propan-2-yloxyphenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide (PubChem CID 118729814) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 4-[[(3-ethoxy-4-propan-2-yloxyphenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[(3-ethoxy-4-propan-2-yloxyphenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide
PubChem CID118729814
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name4-[[(3-ethoxy-4-propan-2-yloxyphenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NC(c2ccc(OC(C)C)c(OCC)c2)c2ncc(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/C28H31N5O2/c1-4-34-25-16-21(12-15-24(25)35-18(2)3)26(32-22-13-10-20(11-14-22)27(29)30)28-31-17-23(33-28)19-8-6-5-7-9-19/h5-18,26,32H,4H2,1-3H3,(H3,29,30)(H,31,33)
InChIKeyNJCYBVARUNHPMG-UHFFFAOYSA-N
XLogP5.75
TPSA109.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 55.75
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3-ethoxy-4-propan-2-yloxyphenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide?
The IUPAC name of 4-[[(3-ethoxy-4-propan-2-yloxyphenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide (CID 118729814) is 4-[[(3-ethoxy-4-propan-2-yloxyphenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide.
What is the SMILES notation for 4-[[(3-ethoxy-4-propan-2-yloxyphenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide?
The canonical SMILES for 4-[[(3-ethoxy-4-propan-2-yloxyphenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NC(c2ccc(OC(C)C)c(OCC)c2)c2ncc(-c3ccccc3)[nH]2)cc1.
What is the InChIKey of 4-[[(3-ethoxy-4-propan-2-yloxyphenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide?
The InChIKey is NJCYBVARUNHPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-4-34-25-16-21(12-15-24(25)35-18(2)3)26(32-22-13-10-20(11-14-22)27(29)30)28-31-17-23(33-28)19-8-6-5-7-9-19/h5-18,26,32H,4H2,1-3H3,(H3,29,30)(H,31,33).
What are the key properties of 4-[[(3-ethoxy-4-propan-2-yloxyphenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide?
4-[[(3-ethoxy-4-propan-2-yloxyphenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide has a molecular weight of 469.59 g/mol, XLogP of 5.75, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-ethoxy-4-propan-2-yloxyphenyl)-(5-phenyl-1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide is sourced from PubChem (CID 118729814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).