1-(2-adamantyl)-3-[2-[(4-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]propan-2-one

C28H32N2O2 — CID 164959127

IUPAC1-(2-adamantyl)-3-[2-[(4-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]propan-2-one
SMILESCOc1ccc(Cc2nc3ccc(CC(=O)CC4C5CC6CC(C5)CC4C6)cc3[nH]2)cc1
InChIInChI=1S/C28H32N2O2/c1-32-24-5-2-17(3-6-24)15-28-29-26-7-4-18(14-27(26)30-28)13-23(31)16-25-21-9-19-8-20(11-21)12-22(25)10-19/h2-7,14,19-22,25H,8-13,15-16H2,1H3,(H,29,30)
InChIKeyBOTANQWNUPTCCY-UHFFFAOYSA-N
MW428.58 g/mol
LogP5.74
Rot. Bonds7

About 1-(2-adamantyl)-3-[2-[(4-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]propan-2-one

1-(2-adamantyl)-3-[2-[(4-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]propan-2-one (PubChem CID 164959127) has the molecular formula C28H32N2O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 1-(2-adamantyl)-3-[2-[(4-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]propan-2-one.

Molecular Properties

Compound Name1-(2-adamantyl)-3-[2-[(4-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]propan-2-one
PubChem CID164959127
Molecular FormulaC28H32N2O2
Molecular Weight428.58 g/mol
Exact Mass428.25
IUPAC Name1-(2-adamantyl)-3-[2-[(4-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]propan-2-one
SMILESCOc1ccc(Cc2nc3ccc(CC(=O)CC4C5CC6CC(C5)CC4C6)cc3[nH]2)cc1
InChIInChI=1S/C28H32N2O2/c1-32-24-5-2-17(3-6-24)15-28-29-26-7-4-18(14-27(26)30-28)13-23(31)16-25-21-9-19-8-20(11-21)12-22(25)10-19/h2-7,14,19-22,25H,8-13,15-16H2,1H3,(H,29,30)
InChIKeyBOTANQWNUPTCCY-UHFFFAOYSA-N
XLogP5.74
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(2-adamantyl)-3-[2-[(4-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]propan-2-one with MolForge

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Related Compounds

2-[(4-methoxyphenyl)methyl]-6-methyl-1H-benzimidazole
CID 924813
[2-[(3-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]methanamine
CID 79004539
6-methoxy-2-[(3-methoxyphenyl)methyl]-1H-benzimidazole
CID 65017876
tert-butyl N-[[6-[3-(1-adamantyl)-2-oxopropyl]-1H-benzimidazol-2-yl]methyl]carbamate
CID 165073976
6-methoxy-2-(thiophen-3-ylmethyl)-1H-benzimidazole
CID 65017413
methyl 2-benzyl-3H-benzimidazole-5-carboxylate
CID 4915686
2-[(Z)-[[2-[(4-methoxyphenyl)methyl]-3H-benzimidazole-5-carbonyl]hydrazinylidene]methyl]benzoic acid
CID 110526559
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2-[(4-methoxyphenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 110526518
(E)-3-[4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 58740530
methyl 2-[(4-propan-2-ylphenyl)methyl]-3H-benzimidazole-5-carboxylate
CID 145226546
2-[(4-methoxyphenyl)methyl]-N-[(Z)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526550
2-[(4-fluorophenyl)methyl]-3H-benzimidazol-5-ol
CID 81431671

Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyl)-3-[2-[(4-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]propan-2-one?
The IUPAC name of 1-(2-adamantyl)-3-[2-[(4-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]propan-2-one (CID 164959127) is 1-(2-adamantyl)-3-[2-[(4-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]propan-2-one.
What is the SMILES notation for 1-(2-adamantyl)-3-[2-[(4-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]propan-2-one?
The canonical SMILES for 1-(2-adamantyl)-3-[2-[(4-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]propan-2-one is COc1ccc(Cc2nc3ccc(CC(=O)CC4C5CC6CC(C5)CC4C6)cc3[nH]2)cc1.
What is the InChIKey of 1-(2-adamantyl)-3-[2-[(4-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]propan-2-one?
The InChIKey is BOTANQWNUPTCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O2/c1-32-24-5-2-17(3-6-24)15-28-29-26-7-4-18(14-27(26)30-28)13-23(31)16-25-21-9-19-8-20(11-21)12-22(25)10-19/h2-7,14,19-22,25H,8-13,15-16H2,1H3,(H,29,30).
What are the key properties of 1-(2-adamantyl)-3-[2-[(4-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]propan-2-one?
1-(2-adamantyl)-3-[2-[(4-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]propan-2-one has a molecular weight of 428.58 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)-3-[2-[(4-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]propan-2-one is sourced from PubChem (CID 164959127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).