2-(2-cyclopropylethoxy)-4-[(5-phenyl-1H-imidazol-2-yl)methylamino]benzenecarboximidamide

C22H25N5O — CID 155514934

IUPAC2-(2-cyclopropylethoxy)-4-[(5-phenyl-1H-imidazol-2-yl)methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCc2ncc(-c3ccccc3)[nH]2)cc1OCCC1CC1
InChIInChI=1S/C22H25N5O/c23-22(24)18-9-8-17(12-20(18)28-11-10-15-6-7-15)25-14-21-26-13-19(27-21)16-4-2-1-3-5-16/h1-5,8-9,12-13,15,25H,6-7,10-11,14H2,(H3,23,24)(H,26,27)
InChIKeyYKQFMVQLQMDERE-UHFFFAOYSA-N
MW375.48 g/mol
LogP4.15
Rot. Bonds9

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

2-(2-cyclopropylethoxy)-4-[(5-phenyl-1H-imidazol-2-yl)methylamino]benzenecarboximidamide (PubChem CID 155514934) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is 2-(2-cyclopropylethoxy)-4-[(5-phenyl-1H-imidazol-2-yl)methylamino]benzenecarboximidamide.

Molecular Properties

Compound Name2-(2-cyclopropylethoxy)-4-[(5-phenyl-1H-imidazol-2-yl)methylamino]benzenecarboximidamide
PubChem CID155514934
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Name2-(2-cyclopropylethoxy)-4-[(5-phenyl-1H-imidazol-2-yl)methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCc2ncc(-c3ccccc3)[nH]2)cc1OCCC1CC1
InChIInChI=1S/C22H25N5O/c23-22(24)18-9-8-17(12-20(18)28-11-10-15-6-7-15)25-14-21-26-13-19(27-21)16-4-2-1-3-5-16/h1-5,8-9,12-13,15,25H,6-7,10-11,14H2,(H3,23,24)(H,26,27)
InChIKeyYKQFMVQLQMDERE-UHFFFAOYSA-N
XLogP4.15
TPSA99.81 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 54.15
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-(2-cyclopropylethoxy)-4-[(5-phenyl-1H-imidazol-2-yl)methylamino]benzenecarboximidamide?
The IUPAC name of 2-(2-cyclopropylethoxy)-4-[(5-phenyl-1H-imidazol-2-yl)methylamino]benzenecarboximidamide (CID 155514934) is 2-(2-cyclopropylethoxy)-4-[(5-phenyl-1H-imidazol-2-yl)methylamino]benzenecarboximidamide.
What is the SMILES notation for 2-(2-cyclopropylethoxy)-4-[(5-phenyl-1H-imidazol-2-yl)methylamino]benzenecarboximidamide?
The canonical SMILES for 2-(2-cyclopropylethoxy)-4-[(5-phenyl-1H-imidazol-2-yl)methylamino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NCc2ncc(-c3ccccc3)[nH]2)cc1OCCC1CC1.
What is the InChIKey of 2-(2-cyclopropylethoxy)-4-[(5-phenyl-1H-imidazol-2-yl)methylamino]benzenecarboximidamide?
The InChIKey is YKQFMVQLQMDERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O/c23-22(24)18-9-8-17(12-20(18)28-11-10-15-6-7-15)25-14-21-26-13-19(27-21)16-4-2-1-3-5-16/h1-5,8-9,12-13,15,25H,6-7,10-11,14H2,(H3,23,24)(H,26,27).
What are the key properties of 2-(2-cyclopropylethoxy)-4-[(5-phenyl-1H-imidazol-2-yl)methylamino]benzenecarboximidamide?
2-(2-cyclopropylethoxy)-4-[(5-phenyl-1H-imidazol-2-yl)methylamino]benzenecarboximidamide has a molecular weight of 375.48 g/mol, XLogP of 4.15, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropylethoxy)-4-[(5-phenyl-1H-imidazol-2-yl)methylamino]benzenecarboximidamide is sourced from PubChem (CID 155514934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).