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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Related Compounds

2-phenyl-4-(piperidin-1-ylmethyl)-1H-benzimidazol-5-ol
CID 1394668
6-[4-(1H-Benzoimidazol-2-yl)-piperazin-1-yl]-1-(2-hydroxy-phenyl)-hexan-1-one
CID 11101259
4-[(4-methylpiperazin-1-yl)methyl]-2-phenyl-1H-benzimidazol-5-ol
CID 70691641
(S)-4-Hydroxy-2-phenyl-N-(piperidin-3-yl)-1H-benzo[d]imidazole-7-carboxamide
CID 46190934
4-hydroxy-2-phenyl-N-(piperidin-3-ylmethyl)-1H-benzo[d]imidazole-7-carboxamide
CID 46190936
4-(7-Formyl-6-hydroxy-1H-benzoimidazol-2-yl)-benzoic acid methyl ester
CID 54576000
methyl 3-(4-formyl-5-hydroxy-1H-benzimidazol-2-yl)benzoate
CID 54576001
3-(4-formyl-5-hydroxy-1H-benzimidazol-2-yl)benzoic acid
CID 54576002
4-(7-Formyl-6-hydroxy-1H-benzoimidazol-2-yl)-benzoic acid
CID 54576003
5-hydroxy-2-[4-(morpholine-4-carbonyl)phenyl]-1H-benzimidazole-4-carbaldehyde
CID 54576005
4-(4-formyl-5-hydroxy-1H-benzimidazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 89552635
4-amino-N-[3-(1H-benzimidazol-2-yl)-4-hydroxyphenyl]benzamide
CID 1160309

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).