2-[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexanecarbonyl]-6-methoxybenzimidazol-1-yl]acetic acid

C25H38N2O5Si — CID 58668512

IUPAC2-[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexanecarbonyl]-6-methoxybenzimidazol-1-yl]acetic acid
SMILESCOc1ccc2nc(C(=O)C3(C)CCC(CO[Si](C)(C)C(C)(C)C)CC3)n(CC(=O)O)c2c1
InChIInChI=1S/C25H38N2O5Si/c1-24(2,3)33(6,7)32-16-17-10-12-25(4,13-11-17)22(30)23-26-19-9-8-18(31-5)14-20(19)27(23)15-21(28)29/h8-9,14,17H,10-13,15-16H2,1-7H3,(H,28,29)
InChIKeyVDLPRHGNPFSGJF-UHFFFAOYSA-N
MW474.67 g/mol
LogP5.53
Rot. Bonds8

About 2-[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexanecarbonyl]-6-methoxybenzimidazol-1-yl]acetic acid

2-[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexanecarbonyl]-6-methoxybenzimidazol-1-yl]acetic acid (PubChem CID 58668512) has the molecular formula C25H38N2O5Si and a molecular weight of 474.67 g/mol. Its IUPAC name is 2-[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexanecarbonyl]-6-methoxybenzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexanecarbonyl]-6-methoxybenzimidazol-1-yl]acetic acid
PubChem CID58668512
Molecular FormulaC25H38N2O5Si
Molecular Weight474.67 g/mol
Exact Mass474.25
IUPAC Name2-[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexanecarbonyl]-6-methoxybenzimidazol-1-yl]acetic acid
SMILESCOc1ccc2nc(C(=O)C3(C)CCC(CO[Si](C)(C)C(C)(C)C)CC3)n(CC(=O)O)c2c1
InChIInChI=1S/C25H38N2O5Si/c1-24(2,3)33(6,7)32-16-17-10-12-25(4,13-11-17)22(30)23-26-19-9-8-18(31-5)14-20(19)27(23)15-21(28)29/h8-9,14,17H,10-13,15-16H2,1-7H3,(H,28,29)
InChIKeyVDLPRHGNPFSGJF-UHFFFAOYSA-N
XLogP5.53
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.67
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexanecarbonyl]-6-methoxybenzimidazol-1-yl]acetate
CID 58668472
2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetic acid
CID 84810462
2-[2-[4-(hydroxymethyl)-1-methylcyclohexanecarbonyl]-6-methoxybenzimidazol-1-yl]-N-(3-methylbutyl)butanamide
CID 91343256
3-(2-amino-6-methoxybenzimidazol-1-yl)-2,2-dimethylpropanamide
CID 106278480
2-[2-(2,2-dimethylpropanoyl)-6-methoxybenzimidazol-1-yl]-N-[3-[[2-[2-(2,2-dimethylpropanoyl)-6-methoxybenzimidazol-1-yl]acetyl]-ethylamino]propyl]-N-ethylacetamide
CID 24963331
1-(2-benzoyl-6-methoxybenzimidazol-1-yl)hexan-2-one
CID 142985780
2-(6-methoxybenzimidazol-1-yl)acetic acid
CID 84778979
2-(2-benzoyl-6-methoxybenzimidazol-1-yl)-N,N-dibutylacetamide
CID 11281617
tert-butyl-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]methoxy]-diphenylsilane
CID 102242282
[(1R,4aS,10aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxy-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]methanol
CID 24751393
1-[3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)propyl]-7-methoxyquinoxalin-2-one
CID 86724931
tert-butyl-[1-[2-(7-methoxy-3-methyl-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamic acid
CID 66775309

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexanecarbonyl]-6-methoxybenzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexanecarbonyl]-6-methoxybenzimidazol-1-yl]acetic acid (CID 58668512) is 2-[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexanecarbonyl]-6-methoxybenzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexanecarbonyl]-6-methoxybenzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexanecarbonyl]-6-methoxybenzimidazol-1-yl]acetic acid is COc1ccc2nc(C(=O)C3(C)CCC(CO[Si](C)(C)C(C)(C)C)CC3)n(CC(=O)O)c2c1.
What is the InChIKey of 2-[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexanecarbonyl]-6-methoxybenzimidazol-1-yl]acetic acid?
The InChIKey is VDLPRHGNPFSGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O5Si/c1-24(2,3)33(6,7)32-16-17-10-12-25(4,13-11-17)22(30)23-26-19-9-8-18(31-5)14-20(19)27(23)15-21(28)29/h8-9,14,17H,10-13,15-16H2,1-7H3,(H,28,29).
What are the key properties of 2-[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexanecarbonyl]-6-methoxybenzimidazol-1-yl]acetic acid?
2-[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexanecarbonyl]-6-methoxybenzimidazol-1-yl]acetic acid has a molecular weight of 474.67 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexanecarbonyl]-6-methoxybenzimidazol-1-yl]acetic acid is sourced from PubChem (CID 58668512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).