4-[(5-phenyl-1H-imidazol-2-yl)methylamino]-2-(pyridin-2-ylmethoxy)benzenecarboximidamide;hydrochloride

C23H23ClN6O — CID 155541127

IUPAC4-[(5-phenyl-1H-imidazol-2-yl)methylamino]-2-(pyridin-2-ylmethoxy)benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NCc2ncc(-c3ccccc3)[nH]2)cc1OCc1ccccn1
InChIInChI=1S/C23H22N6O.ClH/c24-23(25)19-10-9-17(12-21(19)30-15-18-8-4-5-11-26-18)27-14-22-28-13-20(29-22)16-6-2-1-3-7-16;/h1-13,27H,14-15H2,(H3,24,25)(H,28,29);1H
InChIKeyHXBABVLGGQZUPG-UHFFFAOYSA-N
MW434.93 g/mol
LogP4.37
Rot. Bonds8

About 4-[(5-phenyl-1H-imidazol-2-yl)methylamino]-2-(pyridin-2-ylmethoxy)benzenecarboximidamide;hydrochloride

4-[(5-phenyl-1H-imidazol-2-yl)methylamino]-2-(pyridin-2-ylmethoxy)benzenecarboximidamide;hydrochloride (PubChem CID 155541127) has the molecular formula C23H23ClN6O and a molecular weight of 434.93 g/mol. Its IUPAC name is 4-[(5-phenyl-1H-imidazol-2-yl)methylamino]-2-(pyridin-2-ylmethoxy)benzenecarboximidamide;hydrochloride.

Molecular Properties

Compound Name4-[(5-phenyl-1H-imidazol-2-yl)methylamino]-2-(pyridin-2-ylmethoxy)benzenecarboximidamide;hydrochloride
PubChem CID155541127
Molecular FormulaC23H23ClN6O
Molecular Weight434.93 g/mol
Exact Mass434.16
IUPAC Name4-[(5-phenyl-1H-imidazol-2-yl)methylamino]-2-(pyridin-2-ylmethoxy)benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NCc2ncc(-c3ccccc3)[nH]2)cc1OCc1ccccn1
InChIInChI=1S/C23H22N6O.ClH/c24-23(25)19-10-9-17(12-21(19)30-15-18-8-4-5-11-26-18)27-14-22-28-13-20(29-22)16-6-2-1-3-7-16;/h1-13,27H,14-15H2,(H3,24,25)(H,28,29);1H
InChIKeyHXBABVLGGQZUPG-UHFFFAOYSA-N
XLogP4.37
TPSA112.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.93
LogP ≤ 54.37
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-[(5-phenyl-1H-imidazol-2-yl)methylamino]-2-(pyridin-2-ylmethoxy)benzenecarboximidamide;hydrochloride?
The IUPAC name of 4-[(5-phenyl-1H-imidazol-2-yl)methylamino]-2-(pyridin-2-ylmethoxy)benzenecarboximidamide;hydrochloride (CID 155541127) is 4-[(5-phenyl-1H-imidazol-2-yl)methylamino]-2-(pyridin-2-ylmethoxy)benzenecarboximidamide;hydrochloride.
What is the SMILES notation for 4-[(5-phenyl-1H-imidazol-2-yl)methylamino]-2-(pyridin-2-ylmethoxy)benzenecarboximidamide;hydrochloride?
The canonical SMILES for 4-[(5-phenyl-1H-imidazol-2-yl)methylamino]-2-(pyridin-2-ylmethoxy)benzenecarboximidamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(NCc2ncc(-c3ccccc3)[nH]2)cc1OCc1ccccn1.
What is the InChIKey of 4-[(5-phenyl-1H-imidazol-2-yl)methylamino]-2-(pyridin-2-ylmethoxy)benzenecarboximidamide;hydrochloride?
The InChIKey is HXBABVLGGQZUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O.ClH/c24-23(25)19-10-9-17(12-21(19)30-15-18-8-4-5-11-26-18)27-14-22-28-13-20(29-22)16-6-2-1-3-7-16;/h1-13,27H,14-15H2,(H3,24,25)(H,28,29);1H.
What are the key properties of 4-[(5-phenyl-1H-imidazol-2-yl)methylamino]-2-(pyridin-2-ylmethoxy)benzenecarboximidamide;hydrochloride?
4-[(5-phenyl-1H-imidazol-2-yl)methylamino]-2-(pyridin-2-ylmethoxy)benzenecarboximidamide;hydrochloride has a molecular weight of 434.93 g/mol, XLogP of 4.37, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-phenyl-1H-imidazol-2-yl)methylamino]-2-(pyridin-2-ylmethoxy)benzenecarboximidamide;hydrochloride is sourced from PubChem (CID 155541127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).