2-[(3-chlorophenyl)methoxy]-4-[(5-phenyl-1H-imidazol-2-yl)methylamino]benzenecarboximidamide

C24H22ClN5O — CID 155535171

IUPAC2-[(3-chlorophenyl)methoxy]-4-[(5-phenyl-1H-imidazol-2-yl)methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCc2ncc(-c3ccccc3)[nH]2)cc1OCc1cccc(Cl)c1
InChIInChI=1S/C24H22ClN5O/c25-18-8-4-5-16(11-18)15-31-22-12-19(9-10-20(22)24(26)27)28-14-23-29-13-21(30-23)17-6-2-1-3-7-17/h1-13,28H,14-15H2,(H3,26,27)(H,29,30)
InChIKeyABRSGLJVNXRJGH-UHFFFAOYSA-N
MW431.93 g/mol
LogP5.21
Rot. Bonds8

About 2-[(3-chlorophenyl)methoxy]-4-[(5-phenyl-1H-imidazol-2-yl)methylamino]benzenecarboximidamide

2-[(3-chlorophenyl)methoxy]-4-[(5-phenyl-1H-imidazol-2-yl)methylamino]benzenecarboximidamide (PubChem CID 155535171) has the molecular formula C24H22ClN5O and a molecular weight of 431.93 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methoxy]-4-[(5-phenyl-1H-imidazol-2-yl)methylamino]benzenecarboximidamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methoxy]-4-[(5-phenyl-1H-imidazol-2-yl)methylamino]benzenecarboximidamide
PubChem CID155535171
Molecular FormulaC24H22ClN5O
Molecular Weight431.93 g/mol
Exact Mass431.15
IUPAC Name2-[(3-chlorophenyl)methoxy]-4-[(5-phenyl-1H-imidazol-2-yl)methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCc2ncc(-c3ccccc3)[nH]2)cc1OCc1cccc(Cl)c1
InChIInChI=1S/C24H22ClN5O/c25-18-8-4-5-16(11-18)15-31-22-12-19(9-10-20(22)24(26)27)28-14-23-29-13-21(30-23)17-6-2-1-3-7-17/h1-13,28H,14-15H2,(H3,26,27)(H,29,30)
InChIKeyABRSGLJVNXRJGH-UHFFFAOYSA-N
XLogP5.21
TPSA99.81 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.93
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 2-[(3-chlorophenyl)methoxy]-4-[(5-phenyl-1H-imidazol-2-yl)methylamino]benzenecarboximidamide?
The IUPAC name of 2-[(3-chlorophenyl)methoxy]-4-[(5-phenyl-1H-imidazol-2-yl)methylamino]benzenecarboximidamide (CID 155535171) is 2-[(3-chlorophenyl)methoxy]-4-[(5-phenyl-1H-imidazol-2-yl)methylamino]benzenecarboximidamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methoxy]-4-[(5-phenyl-1H-imidazol-2-yl)methylamino]benzenecarboximidamide?
The canonical SMILES for 2-[(3-chlorophenyl)methoxy]-4-[(5-phenyl-1H-imidazol-2-yl)methylamino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NCc2ncc(-c3ccccc3)[nH]2)cc1OCc1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methoxy]-4-[(5-phenyl-1H-imidazol-2-yl)methylamino]benzenecarboximidamide?
The InChIKey is ABRSGLJVNXRJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O/c25-18-8-4-5-16(11-18)15-31-22-12-19(9-10-20(22)24(26)27)28-14-23-29-13-21(30-23)17-6-2-1-3-7-17/h1-13,28H,14-15H2,(H3,26,27)(H,29,30).
What are the key properties of 2-[(3-chlorophenyl)methoxy]-4-[(5-phenyl-1H-imidazol-2-yl)methylamino]benzenecarboximidamide?
2-[(3-chlorophenyl)methoxy]-4-[(5-phenyl-1H-imidazol-2-yl)methylamino]benzenecarboximidamide has a molecular weight of 431.93 g/mol, XLogP of 5.21, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methoxy]-4-[(5-phenyl-1H-imidazol-2-yl)methylamino]benzenecarboximidamide is sourced from PubChem (CID 155535171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).