5-hydroxy-2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-benzimidazole-4-carbaldehyde

C20H20N4O3 — CID 54576004

IUPAC5-hydroxy-2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-benzimidazole-4-carbaldehyde
SMILESCN1CCN(C(=O)c2ccc(-c3nc4c(C=O)c(O)ccc4[nH]3)cc2)CC1
InChIInChI=1S/C20H20N4O3/c1-23-8-10-24(11-9-23)20(27)14-4-2-13(3-5-14)19-21-16-6-7-17(26)15(12-25)18(16)22-19/h2-7,12,26H,8-11H2,1H3,(H,21,22)
InChIKeyFXYVORVQTLDYCF-UHFFFAOYSA-N
MW364.41 g/mol
LogP2.14
Rot. Bonds3

About 5-hydroxy-2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-benzimidazole-4-carbaldehyde

5-hydroxy-2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-benzimidazole-4-carbaldehyde (PubChem CID 54576004) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 5-hydroxy-2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-benzimidazole-4-carbaldehyde.

Molecular Properties

Compound Name5-hydroxy-2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-benzimidazole-4-carbaldehyde
PubChem CID54576004
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name5-hydroxy-2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-benzimidazole-4-carbaldehyde
SMILESCN1CCN(C(=O)c2ccc(-c3nc4c(C=O)c(O)ccc4[nH]3)cc2)CC1
InChIInChI=1S/C20H20N4O3/c1-23-8-10-24(11-9-23)20(27)14-4-2-13(3-5-14)19-21-16-6-7-17(26)15(12-25)18(16)22-19/h2-7,12,26H,8-11H2,1H3,(H,21,22)
InChIKeyFXYVORVQTLDYCF-UHFFFAOYSA-N
XLogP2.14
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-benzimidazole-4-carbaldehyde?
The IUPAC name of 5-hydroxy-2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-benzimidazole-4-carbaldehyde (CID 54576004) is 5-hydroxy-2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-benzimidazole-4-carbaldehyde.
What is the SMILES notation for 5-hydroxy-2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-benzimidazole-4-carbaldehyde?
The canonical SMILES for 5-hydroxy-2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-benzimidazole-4-carbaldehyde is CN1CCN(C(=O)c2ccc(-c3nc4c(C=O)c(O)ccc4[nH]3)cc2)CC1.
What is the InChIKey of 5-hydroxy-2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-benzimidazole-4-carbaldehyde?
The InChIKey is FXYVORVQTLDYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-23-8-10-24(11-9-23)20(27)14-4-2-13(3-5-14)19-21-16-6-7-17(26)15(12-25)18(16)22-19/h2-7,12,26H,8-11H2,1H3,(H,21,22).
What are the key properties of 5-hydroxy-2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-benzimidazole-4-carbaldehyde?
5-hydroxy-2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-benzimidazole-4-carbaldehyde has a molecular weight of 364.41 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-benzimidazole-4-carbaldehyde is sourced from PubChem (CID 54576004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).