N-[(E)-(2,5-dihydroxyphenyl)methylideneamino]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)benzamide

C23H20N4O3 — CID 136969158

IUPACN-[(E)-(2,5-dihydroxyphenyl)methylideneamino]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)benzamide
SMILESCc1cc2nc(-c3ccc(C(=O)N/N=C/c4cc(O)ccc4O)cc3)[nH]c2cc1C
InChIInChI=1S/C23H20N4O3/c1-13-9-19-20(10-14(13)2)26-22(25-19)15-3-5-16(6-4-15)23(30)27-24-12-17-11-18(28)7-8-21(17)29/h3-12,28-29H,1-2H3,(H,25,26)(H,27,30)/b24-12+
InChIKeyAAMHMYZKXJAFQY-WYMPLXKRSA-N
MW400.44 g/mol
LogP4.02
Rot. Bonds4

About N-[(E)-(2,5-dihydroxyphenyl)methylideneamino]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)benzamide

N-[(E)-(2,5-dihydroxyphenyl)methylideneamino]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)benzamide (PubChem CID 136969158) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is N-[(E)-(2,5-dihydroxyphenyl)methylideneamino]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[(E)-(2,5-dihydroxyphenyl)methylideneamino]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)benzamide
PubChem CID136969158
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC NameN-[(E)-(2,5-dihydroxyphenyl)methylideneamino]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)benzamide
SMILESCc1cc2nc(-c3ccc(C(=O)N/N=C/c4cc(O)ccc4O)cc3)[nH]c2cc1C
InChIInChI=1S/C23H20N4O3/c1-13-9-19-20(10-14(13)2)26-22(25-19)15-3-5-16(6-4-15)23(30)27-24-12-17-11-18(28)7-8-21(17)29/h3-12,28-29H,1-2H3,(H,25,26)(H,27,30)/b24-12+
InChIKeyAAMHMYZKXJAFQY-WYMPLXKRSA-N
XLogP4.02
TPSA110.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_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-[(E)-(2,5-dihydroxyphenyl)methylideneamino]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)benzamide?
The IUPAC name of N-[(E)-(2,5-dihydroxyphenyl)methylideneamino]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)benzamide (CID 136969158) is N-[(E)-(2,5-dihydroxyphenyl)methylideneamino]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)benzamide.
What is the SMILES notation for N-[(E)-(2,5-dihydroxyphenyl)methylideneamino]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)benzamide?
The canonical SMILES for N-[(E)-(2,5-dihydroxyphenyl)methylideneamino]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)benzamide is Cc1cc2nc(-c3ccc(C(=O)N/N=C/c4cc(O)ccc4O)cc3)[nH]c2cc1C.
What is the InChIKey of N-[(E)-(2,5-dihydroxyphenyl)methylideneamino]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)benzamide?
The InChIKey is AAMHMYZKXJAFQY-WYMPLXKRSA-N. The full InChI is InChI=1S/C23H20N4O3/c1-13-9-19-20(10-14(13)2)26-22(25-19)15-3-5-16(6-4-15)23(30)27-24-12-17-11-18(28)7-8-21(17)29/h3-12,28-29H,1-2H3,(H,25,26)(H,27,30)/b24-12+.
What are the key properties of N-[(E)-(2,5-dihydroxyphenyl)methylideneamino]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)benzamide?
N-[(E)-(2,5-dihydroxyphenyl)methylideneamino]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)benzamide has a molecular weight of 400.44 g/mol, XLogP of 4.02, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,5-dihydroxyphenyl)methylideneamino]-4-(5,6-dimethyl-1H-benzimidazol-2-yl)benzamide is sourced from PubChem (CID 136969158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).