1-(azetidin-1-yl)-4-(3-triethylsilylprop-2-ynoxymethyl)cyclohexane-1-carbonitrile

C20H34N2OSi — CID 68628897

IUPAC1-(azetidin-1-yl)-4-(3-triethylsilylprop-2-ynoxymethyl)cyclohexane-1-carbonitrile
SMILESCC[Si](C#CCOCC1CCC(C#N)(N2CCC2)CC1)(CC)CC
InChIInChI=1S/C20H34N2OSi/c1-4-24(5-2,6-3)16-8-15-23-17-19-9-11-20(18-21,12-10-19)22-13-7-14-22/h19H,4-7,9-15,17H2,1-3H3
InChIKeyPTBASGPEUWTVDA-UHFFFAOYSA-N
MW346.59 g/mol
LogP4.21
Rot. Bonds7

About 1-(azetidin-1-yl)-4-(3-triethylsilylprop-2-ynoxymethyl)cyclohexane-1-carbonitrile

1-(azetidin-1-yl)-4-(3-triethylsilylprop-2-ynoxymethyl)cyclohexane-1-carbonitrile (PubChem CID 68628897) has the molecular formula C20H34N2OSi and a molecular weight of 346.59 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-4-(3-triethylsilylprop-2-ynoxymethyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(azetidin-1-yl)-4-(3-triethylsilylprop-2-ynoxymethyl)cyclohexane-1-carbonitrile
PubChem CID68628897
Molecular FormulaC20H34N2OSi
Molecular Weight346.59 g/mol
Exact Mass346.24
IUPAC Name1-(azetidin-1-yl)-4-(3-triethylsilylprop-2-ynoxymethyl)cyclohexane-1-carbonitrile
SMILESCC[Si](C#CCOCC1CCC(C#N)(N2CCC2)CC1)(CC)CC
InChIInChI=1S/C20H34N2OSi/c1-4-24(5-2,6-3)16-8-15-23-17-19-9-11-20(18-21,12-10-19)22-13-7-14-22/h19H,4-7,9-15,17H2,1-3H3
InChIKeyPTBASGPEUWTVDA-UHFFFAOYSA-N
XLogP4.21
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.59
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-4-(3-triethylsilylprop-2-ynoxymethyl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-(azetidin-1-yl)-4-(3-triethylsilylprop-2-ynoxymethyl)cyclohexane-1-carbonitrile (CID 68628897) is 1-(azetidin-1-yl)-4-(3-triethylsilylprop-2-ynoxymethyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(azetidin-1-yl)-4-(3-triethylsilylprop-2-ynoxymethyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-(azetidin-1-yl)-4-(3-triethylsilylprop-2-ynoxymethyl)cyclohexane-1-carbonitrile is CC[Si](C#CCOCC1CCC(C#N)(N2CCC2)CC1)(CC)CC.
What is the InChIKey of 1-(azetidin-1-yl)-4-(3-triethylsilylprop-2-ynoxymethyl)cyclohexane-1-carbonitrile?
The InChIKey is PTBASGPEUWTVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2OSi/c1-4-24(5-2,6-3)16-8-15-23-17-19-9-11-20(18-21,12-10-19)22-13-7-14-22/h19H,4-7,9-15,17H2,1-3H3.
What are the key properties of 1-(azetidin-1-yl)-4-(3-triethylsilylprop-2-ynoxymethyl)cyclohexane-1-carbonitrile?
1-(azetidin-1-yl)-4-(3-triethylsilylprop-2-ynoxymethyl)cyclohexane-1-carbonitrile has a molecular weight of 346.59 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-yl)-4-(3-triethylsilylprop-2-ynoxymethyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 68628897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).