tert-butyl N-[N'-(2-ethynyl-3-trimethylsilylphenyl)carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C22H33N3O4Si — CID 141145645

IUPACtert-butyl N-[N'-(2-ethynyl-3-trimethylsilylphenyl)carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC#Cc1c(/N=C(\N)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cccc1[Si](C)(C)C
InChIInChI=1S/C22H33N3O4Si/c1-11-15-16(13-12-14-17(15)30(8,9)10)24-18(23)25(19(26)28-21(2,3)4)20(27)29-22(5,6)7/h1,12-14H,2-10H3,(H2,23,24)
InChIKeyMKHZYFISGJFVEI-UHFFFAOYSA-N
MW431.61 g/mol
LogP4.33
Rot. Bonds2

About tert-butyl N-[N'-(2-ethynyl-3-trimethylsilylphenyl)carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[N'-(2-ethynyl-3-trimethylsilylphenyl)carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 141145645) has the molecular formula C22H33N3O4Si and a molecular weight of 431.61 g/mol. Its IUPAC name is tert-butyl N-[N'-(2-ethynyl-3-trimethylsilylphenyl)carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-(2-ethynyl-3-trimethylsilylphenyl)carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID141145645
Molecular FormulaC22H33N3O4Si
Molecular Weight431.61 g/mol
Exact Mass431.22
IUPAC Nametert-butyl N-[N'-(2-ethynyl-3-trimethylsilylphenyl)carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC#Cc1c(/N=C(\N)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cccc1[Si](C)(C)C
InChIInChI=1S/C22H33N3O4Si/c1-11-15-16(13-12-14-17(15)30(8,9)10)24-18(23)25(19(26)28-21(2,3)4)20(27)29-22(5,6)7/h1,12-14H,2-10H3,(H2,23,24)
InChIKeyMKHZYFISGJFVEI-UHFFFAOYSA-N
XLogP4.33
TPSA94.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.61
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-(2-ethynyl-3-trimethylsilylphenyl)carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[N'-(2-ethynyl-3-trimethylsilylphenyl)carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 141145645) is tert-butyl N-[N'-(2-ethynyl-3-trimethylsilylphenyl)carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-(2-ethynyl-3-trimethylsilylphenyl)carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-(2-ethynyl-3-trimethylsilylphenyl)carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is C#Cc1c(/N=C(\N)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cccc1[Si](C)(C)C.
What is the InChIKey of tert-butyl N-[N'-(2-ethynyl-3-trimethylsilylphenyl)carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is MKHZYFISGJFVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O4Si/c1-11-15-16(13-12-14-17(15)30(8,9)10)24-18(23)25(19(26)28-21(2,3)4)20(27)29-22(5,6)7/h1,12-14H,2-10H3,(H2,23,24).
What are the key properties of tert-butyl N-[N'-(2-ethynyl-3-trimethylsilylphenyl)carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[N'-(2-ethynyl-3-trimethylsilylphenyl)carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 431.61 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-(2-ethynyl-3-trimethylsilylphenyl)carbamimidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 141145645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).