1-benzyl-6-chloro-N-[[2-(4-hydroxybutoxy)phenyl]methyl]benzimidazole-2-carboxamide

C26H26ClN3O3 — CID 139771555

IUPAC1-benzyl-6-chloro-N-[[2-(4-hydroxybutoxy)phenyl]methyl]benzimidazole-2-carboxamide
SMILESO=C(NCc1ccccc1OCCCCO)c1nc2ccc(Cl)cc2n1Cc1ccccc1
InChIInChI=1S/C26H26ClN3O3/c27-21-12-13-22-23(16-21)30(18-19-8-2-1-3-9-19)25(29-22)26(32)28-17-20-10-4-5-11-24(20)33-15-7-6-14-31/h1-5,8-13,16,31H,6-7,14-15,17-18H2,(H,28,32)
InChIKeyVXPUIMSHLZMZFI-UHFFFAOYSA-N
MW463.97 g/mol
LogP4.82
Rot. Bonds10

About 1-benzyl-6-chloro-N-[[2-(4-hydroxybutoxy)phenyl]methyl]benzimidazole-2-carboxamide

1-benzyl-6-chloro-N-[[2-(4-hydroxybutoxy)phenyl]methyl]benzimidazole-2-carboxamide (PubChem CID 139771555) has the molecular formula C26H26ClN3O3 and a molecular weight of 463.97 g/mol. Its IUPAC name is 1-benzyl-6-chloro-N-[[2-(4-hydroxybutoxy)phenyl]methyl]benzimidazole-2-carboxamide.

Molecular Properties

Compound Name1-benzyl-6-chloro-N-[[2-(4-hydroxybutoxy)phenyl]methyl]benzimidazole-2-carboxamide
PubChem CID139771555
Molecular FormulaC26H26ClN3O3
Molecular Weight463.97 g/mol
Exact Mass463.17
IUPAC Name1-benzyl-6-chloro-N-[[2-(4-hydroxybutoxy)phenyl]methyl]benzimidazole-2-carboxamide
SMILESO=C(NCc1ccccc1OCCCCO)c1nc2ccc(Cl)cc2n1Cc1ccccc1
InChIInChI=1S/C26H26ClN3O3/c27-21-12-13-22-23(16-21)30(18-19-8-2-1-3-9-19)25(29-22)26(32)28-17-20-10-4-5-11-24(20)33-15-7-6-14-31/h1-5,8-13,16,31H,6-7,14-15,17-18H2,(H,28,32)
InChIKeyVXPUIMSHLZMZFI-UHFFFAOYSA-N
XLogP4.82
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-chloro-N-[[2-(4-hydroxybutoxy)phenyl]methyl]benzimidazole-2-carboxamide?
The IUPAC name of 1-benzyl-6-chloro-N-[[2-(4-hydroxybutoxy)phenyl]methyl]benzimidazole-2-carboxamide (CID 139771555) is 1-benzyl-6-chloro-N-[[2-(4-hydroxybutoxy)phenyl]methyl]benzimidazole-2-carboxamide.
What is the SMILES notation for 1-benzyl-6-chloro-N-[[2-(4-hydroxybutoxy)phenyl]methyl]benzimidazole-2-carboxamide?
The canonical SMILES for 1-benzyl-6-chloro-N-[[2-(4-hydroxybutoxy)phenyl]methyl]benzimidazole-2-carboxamide is O=C(NCc1ccccc1OCCCCO)c1nc2ccc(Cl)cc2n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-6-chloro-N-[[2-(4-hydroxybutoxy)phenyl]methyl]benzimidazole-2-carboxamide?
The InChIKey is VXPUIMSHLZMZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O3/c27-21-12-13-22-23(16-21)30(18-19-8-2-1-3-9-19)25(29-22)26(32)28-17-20-10-4-5-11-24(20)33-15-7-6-14-31/h1-5,8-13,16,31H,6-7,14-15,17-18H2,(H,28,32).
What are the key properties of 1-benzyl-6-chloro-N-[[2-(4-hydroxybutoxy)phenyl]methyl]benzimidazole-2-carboxamide?
1-benzyl-6-chloro-N-[[2-(4-hydroxybutoxy)phenyl]methyl]benzimidazole-2-carboxamide has a molecular weight of 463.97 g/mol, XLogP of 4.82, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-chloro-N-[[2-(4-hydroxybutoxy)phenyl]methyl]benzimidazole-2-carboxamide is sourced from PubChem (CID 139771555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).