2-[6-amino-2-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methylamino]benzimidazol-1-yl]ethanol

C21H20ClN5O2 — CID 118859085

IUPAC2-[6-amino-2-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methylamino]benzimidazol-1-yl]ethanol
SMILESNc1ccc2nc(NCc3ccc(Oc4ccc(Cl)cn4)cc3)n(CCO)c2c1
InChIInChI=1S/C21H20ClN5O2/c22-15-3-8-20(24-13-15)29-17-5-1-14(2-6-17)12-25-21-26-18-7-4-16(23)11-19(18)27(21)9-10-28/h1-8,11,13,28H,9-10,12,23H2,(H,25,26)
InChIKeyCOOFVFWWGPQYAF-UHFFFAOYSA-N
MW409.88 g/mol
LogP4.06
Rot. Bonds7

About 2-[6-amino-2-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methylamino]benzimidazol-1-yl]ethanol

2-[6-amino-2-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methylamino]benzimidazol-1-yl]ethanol (PubChem CID 118859085) has the molecular formula C21H20ClN5O2 and a molecular weight of 409.88 g/mol. Its IUPAC name is 2-[6-amino-2-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methylamino]benzimidazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[6-amino-2-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methylamino]benzimidazol-1-yl]ethanol
PubChem CID118859085
Molecular FormulaC21H20ClN5O2
Molecular Weight409.88 g/mol
Exact Mass409.13
IUPAC Name2-[6-amino-2-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methylamino]benzimidazol-1-yl]ethanol
SMILESNc1ccc2nc(NCc3ccc(Oc4ccc(Cl)cn4)cc3)n(CCO)c2c1
InChIInChI=1S/C21H20ClN5O2/c22-15-3-8-20(24-13-15)29-17-5-1-14(2-6-17)12-25-21-26-18-7-4-16(23)11-19(18)27(21)9-10-28/h1-8,11,13,28H,9-10,12,23H2,(H,25,26)
InChIKeyCOOFVFWWGPQYAF-UHFFFAOYSA-N
XLogP4.06
TPSA98.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.88
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-2-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methylamino]benzimidazol-1-yl]ethanol?
The IUPAC name of 2-[6-amino-2-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methylamino]benzimidazol-1-yl]ethanol (CID 118859085) is 2-[6-amino-2-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methylamino]benzimidazol-1-yl]ethanol.
What is the SMILES notation for 2-[6-amino-2-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methylamino]benzimidazol-1-yl]ethanol?
The canonical SMILES for 2-[6-amino-2-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methylamino]benzimidazol-1-yl]ethanol is Nc1ccc2nc(NCc3ccc(Oc4ccc(Cl)cn4)cc3)n(CCO)c2c1.
What is the InChIKey of 2-[6-amino-2-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methylamino]benzimidazol-1-yl]ethanol?
The InChIKey is COOFVFWWGPQYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O2/c22-15-3-8-20(24-13-15)29-17-5-1-14(2-6-17)12-25-21-26-18-7-4-16(23)11-19(18)27(21)9-10-28/h1-8,11,13,28H,9-10,12,23H2,(H,25,26).
What are the key properties of 2-[6-amino-2-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methylamino]benzimidazol-1-yl]ethanol?
2-[6-amino-2-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methylamino]benzimidazol-1-yl]ethanol has a molecular weight of 409.88 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-2-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methylamino]benzimidazol-1-yl]ethanol is sourced from PubChem (CID 118859085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).