N-[2-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide

C32H41N3O2 — CID 19243139

IUPACN-[2-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide
SMILESCc1ccc(C)c(OCCCCn2c(CCNC(=O)C34CC5CC(CC(C5)C3)C4)nc3ccccc32)c1
InChIInChI=1S/C32H41N3O2/c1-22-9-10-23(2)29(15-22)37-14-6-5-13-35-28-8-4-3-7-27(28)34-30(35)11-12-33-31(36)32-19-24-16-25(20-32)18-26(17-24)21-32/h3-4,7-10,15,24-26H,5-6,11-14,16-21H2,1-2H3,(H,33,36)
InChIKeyKMJPBJLFUZLIOD-UHFFFAOYSA-N
MW499.70 g/mol
LogP6.39
Rot. Bonds10

About N-[2-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide

N-[2-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide (PubChem CID 19243139) has the molecular formula C32H41N3O2 and a molecular weight of 499.70 g/mol. Its IUPAC name is N-[2-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide
PubChem CID19243139
Molecular FormulaC32H41N3O2
Molecular Weight499.70 g/mol
Exact Mass499.32
IUPAC NameN-[2-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide
SMILESCc1ccc(C)c(OCCCCn2c(CCNC(=O)C34CC5CC(CC(C5)C3)C4)nc3ccccc32)c1
InChIInChI=1S/C32H41N3O2/c1-22-9-10-23(2)29(15-22)37-14-6-5-13-35-28-8-4-3-7-27(28)34-30(35)11-12-33-31(36)32-19-24-16-25(20-32)18-26(17-24)21-32/h3-4,7-10,15,24-26H,5-6,11-14,16-21H2,1-2H3,(H,33,36)
InChIKeyKMJPBJLFUZLIOD-UHFFFAOYSA-N
XLogP6.39
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.70
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide
CID 19243140
N-[2-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide
CID 19243098
N-[2-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide
CID 19243127
N-[2-[1-(2-naphthalen-1-yloxyethyl)benzimidazol-2-yl]ethyl]adamantane-1-carboxamide
CID 19243037
N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide
CID 19243130
N-[2-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide
CID 16965958
N-[2-[1-[3-(2,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(2-methylphenyl)acetamide
CID 16979146
N-[3-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide
CID 16981490
N-[2-(1-butylbenzimidazol-2-yl)ethyl]-2-(2,5-dimethylphenoxy)acetamide
CID 16978605
N-[5-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2,4-dimethylbenzamide
CID 16989701
N-[2-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]butanamide
CID 16974430
3-chloro-N-[2-[1-[3-(2,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 16977974

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide?
The IUPAC name of N-[2-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide (CID 19243139) is N-[2-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[2-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide?
The canonical SMILES for N-[2-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide is Cc1ccc(C)c(OCCCCn2c(CCNC(=O)C34CC5CC(CC(C5)C3)C4)nc3ccccc32)c1.
What is the InChIKey of N-[2-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide?
The InChIKey is KMJPBJLFUZLIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O2/c1-22-9-10-23(2)29(15-22)37-14-6-5-13-35-28-8-4-3-7-27(28)34-30(35)11-12-33-31(36)32-19-24-16-25(20-32)18-26(17-24)21-32/h3-4,7-10,15,24-26H,5-6,11-14,16-21H2,1-2H3,(H,33,36).
What are the key properties of N-[2-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide?
N-[2-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide has a molecular weight of 499.70 g/mol, XLogP of 6.39, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide is sourced from PubChem (CID 19243139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).