2-methoxy-7-(4-methylpiperazin-1-yl)-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile

C20H31N5O2Si — CID 156708035

IUPAC2-methoxy-7-(4-methylpiperazin-1-yl)-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
SMILESCOc1nc2c(N3CCN(C)CC3)cc(C#N)cc2n1COCC[Si](C)(C)C
InChIInChI=1S/C20H31N5O2Si/c1-23-6-8-24(9-7-23)17-12-16(14-21)13-18-19(17)22-20(26-2)25(18)15-27-10-11-28(3,4)5/h12-13H,6-11,15H2,1-5H3
InChIKeyVBLFMOOWZIQTNA-UHFFFAOYSA-N
MW401.59 g/mol
LogP2.98
Rot. Bonds7

About 2-methoxy-7-(4-methylpiperazin-1-yl)-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile

2-methoxy-7-(4-methylpiperazin-1-yl)-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile (PubChem CID 156708035) has the molecular formula C20H31N5O2Si and a molecular weight of 401.59 g/mol. Its IUPAC name is 2-methoxy-7-(4-methylpiperazin-1-yl)-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-methoxy-7-(4-methylpiperazin-1-yl)-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
PubChem CID156708035
Molecular FormulaC20H31N5O2Si
Molecular Weight401.59 g/mol
Exact Mass401.22
IUPAC Name2-methoxy-7-(4-methylpiperazin-1-yl)-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
SMILESCOc1nc2c(N3CCN(C)CC3)cc(C#N)cc2n1COCC[Si](C)(C)C
InChIInChI=1S/C20H31N5O2Si/c1-23-6-8-24(9-7-23)17-12-16(14-21)13-18-19(17)22-20(26-2)25(18)15-27-10-11-28(3,4)5/h12-13H,6-11,15H2,1-5H3
InChIKeyVBLFMOOWZIQTNA-UHFFFAOYSA-N
XLogP2.98
TPSA66.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.59
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-7-(4-methylpiperazin-1-yl)-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile?
The IUPAC name of 2-methoxy-7-(4-methylpiperazin-1-yl)-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile (CID 156708035) is 2-methoxy-7-(4-methylpiperazin-1-yl)-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-methoxy-7-(4-methylpiperazin-1-yl)-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 2-methoxy-7-(4-methylpiperazin-1-yl)-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile is COc1nc2c(N3CCN(C)CC3)cc(C#N)cc2n1COCC[Si](C)(C)C.
What is the InChIKey of 2-methoxy-7-(4-methylpiperazin-1-yl)-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile?
The InChIKey is VBLFMOOWZIQTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2Si/c1-23-6-8-24(9-7-23)17-12-16(14-21)13-18-19(17)22-20(26-2)25(18)15-27-10-11-28(3,4)5/h12-13H,6-11,15H2,1-5H3.
What are the key properties of 2-methoxy-7-(4-methylpiperazin-1-yl)-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile?
2-methoxy-7-(4-methylpiperazin-1-yl)-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile has a molecular weight of 401.59 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-7-(4-methylpiperazin-1-yl)-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 156708035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).