4-(1H-benzimidazol-2-yl)-1-hexyl-5-imino-2H-pyrrol-3-ol

C17H22N4O — CID 135415454

IUPAC4-(1H-benzimidazol-2-yl)-1-hexyl-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)CN1CCCCCC
InChIInChI=1S/C17H22N4O/c1-2-3-4-7-10-21-11-14(22)15(16(21)18)17-19-12-8-5-6-9-13(12)20-17/h5-6,8-9,18,22H,2-4,7,10-11H2,1H3,(H,19,20)/b18-16-
InChIKeyPCPIXIZIQACFDK-VLGSPTGOSA-N
MW298.39 g/mol
LogP3.71
Rot. Bonds6

About 4-(1H-benzimidazol-2-yl)-1-hexyl-5-imino-2H-pyrrol-3-ol

4-(1H-benzimidazol-2-yl)-1-hexyl-5-imino-2H-pyrrol-3-ol (PubChem CID 135415454) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-yl)-1-hexyl-5-imino-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-yl)-1-hexyl-5-imino-2H-pyrrol-3-ol
PubChem CID135415454
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name4-(1H-benzimidazol-2-yl)-1-hexyl-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)CN1CCCCCC
InChIInChI=1S/C17H22N4O/c1-2-3-4-7-10-21-11-14(22)15(16(21)18)17-19-12-8-5-6-9-13(12)20-17/h5-6,8-9,18,22H,2-4,7,10-11H2,1H3,(H,19,20)/b18-16-
InChIKeyPCPIXIZIQACFDK-VLGSPTGOSA-N
XLogP3.71
TPSA76.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-yl)-1-hexyl-5-imino-2H-pyrrol-3-ol?
The IUPAC name of 4-(1H-benzimidazol-2-yl)-1-hexyl-5-imino-2H-pyrrol-3-ol (CID 135415454) is 4-(1H-benzimidazol-2-yl)-1-hexyl-5-imino-2H-pyrrol-3-ol.
What is the SMILES notation for 4-(1H-benzimidazol-2-yl)-1-hexyl-5-imino-2H-pyrrol-3-ol?
The canonical SMILES for 4-(1H-benzimidazol-2-yl)-1-hexyl-5-imino-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)CN1CCCCCC.
What is the InChIKey of 4-(1H-benzimidazol-2-yl)-1-hexyl-5-imino-2H-pyrrol-3-ol?
The InChIKey is PCPIXIZIQACFDK-VLGSPTGOSA-N. The full InChI is InChI=1S/C17H22N4O/c1-2-3-4-7-10-21-11-14(22)15(16(21)18)17-19-12-8-5-6-9-13(12)20-17/h5-6,8-9,18,22H,2-4,7,10-11H2,1H3,(H,19,20)/b18-16-.
What are the key properties of 4-(1H-benzimidazol-2-yl)-1-hexyl-5-imino-2H-pyrrol-3-ol?
4-(1H-benzimidazol-2-yl)-1-hexyl-5-imino-2H-pyrrol-3-ol has a molecular weight of 298.39 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-yl)-1-hexyl-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 135415454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).