N-(1-adamantyl)-1-(5-hydroxypentyl)benzimidazole-2-carboxamide

C23H31N3O2 — CID 155545108

IUPACN-(1-adamantyl)-1-(5-hydroxypentyl)benzimidazole-2-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1nc2ccccc2n1CCCCCO
InChIInChI=1S/C23H31N3O2/c27-9-5-1-4-8-26-20-7-3-2-6-19(20)24-21(26)22(28)25-23-13-16-10-17(14-23)12-18(11-16)15-23/h2-3,6-7,16-18,27H,1,4-5,8-15H2,(H,25,28)
InChIKeyNRCLVPWTHOEAGE-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.90
Rot. Bonds7

About N-(1-adamantyl)-1-(5-hydroxypentyl)benzimidazole-2-carboxamide

N-(1-adamantyl)-1-(5-hydroxypentyl)benzimidazole-2-carboxamide (PubChem CID 155545108) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is N-(1-adamantyl)-1-(5-hydroxypentyl)benzimidazole-2-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-1-(5-hydroxypentyl)benzimidazole-2-carboxamide
PubChem CID155545108
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC NameN-(1-adamantyl)-1-(5-hydroxypentyl)benzimidazole-2-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1nc2ccccc2n1CCCCCO
InChIInChI=1S/C23H31N3O2/c27-9-5-1-4-8-26-20-7-3-2-6-19(20)24-21(26)22(28)25-23-13-16-10-17(14-23)12-18(11-16)15-23/h2-3,6-7,16-18,27H,1,4-5,8-15H2,(H,25,28)
InChIKeyNRCLVPWTHOEAGE-UHFFFAOYSA-N
XLogP3.90
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-(1-adamantyl)-1-(5-hydroxypentyl)benzimidazole-2-carboxamide?
The IUPAC name of N-(1-adamantyl)-1-(5-hydroxypentyl)benzimidazole-2-carboxamide (CID 155545108) is N-(1-adamantyl)-1-(5-hydroxypentyl)benzimidazole-2-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-1-(5-hydroxypentyl)benzimidazole-2-carboxamide?
The canonical SMILES for N-(1-adamantyl)-1-(5-hydroxypentyl)benzimidazole-2-carboxamide is O=C(NC12CC3CC(CC(C3)C1)C2)c1nc2ccccc2n1CCCCCO.
What is the InChIKey of N-(1-adamantyl)-1-(5-hydroxypentyl)benzimidazole-2-carboxamide?
The InChIKey is NRCLVPWTHOEAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2/c27-9-5-1-4-8-26-20-7-3-2-6-19(20)24-21(26)22(28)25-23-13-16-10-17(14-23)12-18(11-16)15-23/h2-3,6-7,16-18,27H,1,4-5,8-15H2,(H,25,28).
What are the key properties of N-(1-adamantyl)-1-(5-hydroxypentyl)benzimidazole-2-carboxamide?
N-(1-adamantyl)-1-(5-hydroxypentyl)benzimidazole-2-carboxamide has a molecular weight of 381.52 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-1-(5-hydroxypentyl)benzimidazole-2-carboxamide is sourced from PubChem (CID 155545108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).