N'-hydroxy-4-[4-(1-hydroxybenzimidazol-2-yl)phenyl]-3-phenylmethoxybenzenecarboximidamide

C27H22N4O3 — CID 141117537

IUPACN'-hydroxy-4-[4-(1-hydroxybenzimidazol-2-yl)phenyl]-3-phenylmethoxybenzenecarboximidamide
SMILESN/C(=N\O)c1ccc(-c2ccc(-c3nc4ccccc4n3O)cc2)c(OCc2ccccc2)c1
InChIInChI=1S/C27H22N4O3/c28-26(30-32)21-14-15-22(25(16-21)34-17-18-6-2-1-3-7-18)19-10-12-20(13-11-19)27-29-23-8-4-5-9-24(23)31(27)33/h1-16,32-33H,17H2,(H2,28,30)
InChIKeyKBHMFYJXIUUPJQ-UHFFFAOYSA-N
MW450.50 g/mol
LogP5.28
Rot. Bonds6

About N'-hydroxy-4-[4-(1-hydroxybenzimidazol-2-yl)phenyl]-3-phenylmethoxybenzenecarboximidamide

N'-hydroxy-4-[4-(1-hydroxybenzimidazol-2-yl)phenyl]-3-phenylmethoxybenzenecarboximidamide (PubChem CID 141117537) has the molecular formula C27H22N4O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is N'-hydroxy-4-[4-(1-hydroxybenzimidazol-2-yl)phenyl]-3-phenylmethoxybenzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[4-(1-hydroxybenzimidazol-2-yl)phenyl]-3-phenylmethoxybenzenecarboximidamide
PubChem CID141117537
Molecular FormulaC27H22N4O3
Molecular Weight450.50 g/mol
Exact Mass450.17
IUPAC NameN'-hydroxy-4-[4-(1-hydroxybenzimidazol-2-yl)phenyl]-3-phenylmethoxybenzenecarboximidamide
SMILESN/C(=N\O)c1ccc(-c2ccc(-c3nc4ccccc4n3O)cc2)c(OCc2ccccc2)c1
InChIInChI=1S/C27H22N4O3/c28-26(30-32)21-14-15-22(25(16-21)34-17-18-6-2-1-3-7-18)19-10-12-20(13-11-19)27-29-23-8-4-5-9-24(23)31(27)33/h1-16,32-33H,17H2,(H2,28,30)
InChIKeyKBHMFYJXIUUPJQ-UHFFFAOYSA-N
XLogP5.28
TPSA105.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[4-(1-hydroxybenzimidazol-2-yl)phenyl]-3-phenylmethoxybenzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[4-(1-hydroxybenzimidazol-2-yl)phenyl]-3-phenylmethoxybenzenecarboximidamide (CID 141117537) is N'-hydroxy-4-[4-(1-hydroxybenzimidazol-2-yl)phenyl]-3-phenylmethoxybenzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[4-(1-hydroxybenzimidazol-2-yl)phenyl]-3-phenylmethoxybenzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[4-(1-hydroxybenzimidazol-2-yl)phenyl]-3-phenylmethoxybenzenecarboximidamide is N/C(=N\O)c1ccc(-c2ccc(-c3nc4ccccc4n3O)cc2)c(OCc2ccccc2)c1.
What is the InChIKey of N'-hydroxy-4-[4-(1-hydroxybenzimidazol-2-yl)phenyl]-3-phenylmethoxybenzenecarboximidamide?
The InChIKey is KBHMFYJXIUUPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O3/c28-26(30-32)21-14-15-22(25(16-21)34-17-18-6-2-1-3-7-18)19-10-12-20(13-11-19)27-29-23-8-4-5-9-24(23)31(27)33/h1-16,32-33H,17H2,(H2,28,30).
What are the key properties of N'-hydroxy-4-[4-(1-hydroxybenzimidazol-2-yl)phenyl]-3-phenylmethoxybenzenecarboximidamide?
N'-hydroxy-4-[4-(1-hydroxybenzimidazol-2-yl)phenyl]-3-phenylmethoxybenzenecarboximidamide has a molecular weight of 450.50 g/mol, XLogP of 5.28, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[4-(1-hydroxybenzimidazol-2-yl)phenyl]-3-phenylmethoxybenzenecarboximidamide is sourced from PubChem (CID 141117537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).