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

C23H22N6O — CID 138115400

IUPAC4-[(5-phenyl-1H-imidazol-2-yl)methylamino]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCc2ncc(-c3ccccc3)[nH]2)cc1OCc1cccnc1
InChIInChI=1S/C23H22N6O/c24-23(25)19-9-8-18(11-21(19)30-15-16-5-4-10-26-12-16)27-14-22-28-13-20(29-22)17-6-2-1-3-7-17/h1-13,27H,14-15H2,(H3,24,25)(H,28,29)
InChIKeyZDLCAMFQMDNCSU-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.95
Rot. Bonds8

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

4-[(5-phenyl-1H-imidazol-2-yl)methylamino]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide (PubChem CID 138115400) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is 4-[(5-phenyl-1H-imidazol-2-yl)methylamino]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide.

Molecular Properties

Compound Name4-[(5-phenyl-1H-imidazol-2-yl)methylamino]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide
PubChem CID138115400
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name4-[(5-phenyl-1H-imidazol-2-yl)methylamino]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCc2ncc(-c3ccccc3)[nH]2)cc1OCc1cccnc1
InChIInChI=1S/C23H22N6O/c24-23(25)19-9-8-18(11-21(19)30-15-16-5-4-10-26-12-16)27-14-22-28-13-20(29-22)17-6-2-1-3-7-17/h1-13,27H,14-15H2,(H3,24,25)(H,28,29)
InChIKeyZDLCAMFQMDNCSU-UHFFFAOYSA-N
XLogP3.95
TPSA112.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.95
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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Related Compounds

CID 11656518
CID 11656518
CID 3641059
CID 3641059
CID 12024852
CID 12024852
CID 5329419
CID 5329419
CID 6538784
CID 6538784
CID 6538787
CID 6538787
CID 9881815
CID 9881815
CID 11189343
CID 11189343
CID 21365988
CID 21365988
CID 21366049
CID 21366049
CID 50997767
CID 50997767
CID 155908682
CID 155908682

Frequently Asked Questions

What is the IUPAC name of 4-[(5-phenyl-1H-imidazol-2-yl)methylamino]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide?
The IUPAC name of 4-[(5-phenyl-1H-imidazol-2-yl)methylamino]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide (CID 138115400) is 4-[(5-phenyl-1H-imidazol-2-yl)methylamino]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide.
What is the SMILES notation for 4-[(5-phenyl-1H-imidazol-2-yl)methylamino]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide?
The canonical SMILES for 4-[(5-phenyl-1H-imidazol-2-yl)methylamino]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide is [H]/N=C(\N)c1ccc(NCc2ncc(-c3ccccc3)[nH]2)cc1OCc1cccnc1.
What is the InChIKey of 4-[(5-phenyl-1H-imidazol-2-yl)methylamino]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide?
The InChIKey is ZDLCAMFQMDNCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O/c24-23(25)19-9-8-18(11-21(19)30-15-16-5-4-10-26-12-16)27-14-22-28-13-20(29-22)17-6-2-1-3-7-17/h1-13,27H,14-15H2,(H3,24,25)(H,28,29).
What are the key properties of 4-[(5-phenyl-1H-imidazol-2-yl)methylamino]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide?
4-[(5-phenyl-1H-imidazol-2-yl)methylamino]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide has a molecular weight of 398.47 g/mol, XLogP of 3.95, 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-3-ylmethoxy)benzenecarboximidamide is sourced from PubChem (CID 138115400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).