tert-butyl N-[[2,6-difluoro-4-[N'-(2-trimethylsilylethyl)carbamimidoyl]phenyl]methyl]carbamate

C18H29F2N3O2Si — CID 11406511

IUPACtert-butyl N-[[2,6-difluoro-4-[N'-(2-trimethylsilylethyl)carbamimidoyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1c(F)cc(/C(N)=N/CC[Si](C)(C)C)cc1F
InChIInChI=1S/C18H29F2N3O2Si/c1-18(2,3)25-17(24)23-11-13-14(19)9-12(10-15(13)20)16(21)22-7-8-26(4,5)6/h9-10H,7-8,11H2,1-6H3,(H2,21,22)(H,23,24)
InChIKeyCFQOSILLNZBTEP-UHFFFAOYSA-N
MW385.53 g/mol
LogP4.03
Rot. Bonds6

About tert-butyl N-[[2,6-difluoro-4-[N'-(2-trimethylsilylethyl)carbamimidoyl]phenyl]methyl]carbamate

tert-butyl N-[[2,6-difluoro-4-[N'-(2-trimethylsilylethyl)carbamimidoyl]phenyl]methyl]carbamate (PubChem CID 11406511) has the molecular formula C18H29F2N3O2Si and a molecular weight of 385.53 g/mol. Its IUPAC name is tert-butyl N-[[2,6-difluoro-4-[N'-(2-trimethylsilylethyl)carbamimidoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2,6-difluoro-4-[N'-(2-trimethylsilylethyl)carbamimidoyl]phenyl]methyl]carbamate
PubChem CID11406511
Molecular FormulaC18H29F2N3O2Si
Molecular Weight385.53 g/mol
Exact Mass385.20
IUPAC Nametert-butyl N-[[2,6-difluoro-4-[N'-(2-trimethylsilylethyl)carbamimidoyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1c(F)cc(/C(N)=N/CC[Si](C)(C)C)cc1F
InChIInChI=1S/C18H29F2N3O2Si/c1-18(2,3)25-17(24)23-11-13-14(19)9-12(10-15(13)20)16(21)22-7-8-26(4,5)6/h9-10H,7-8,11H2,1-6H3,(H2,21,22)(H,23,24)
InChIKeyCFQOSILLNZBTEP-UHFFFAOYSA-N
XLogP4.03
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

tert-butyl N-[[4-(N'-methoxycarbamimidoyl)-2,6-dimethylphenyl]methyl]carbamate
CID 154502422
tert-butyl N-[[3,5-difluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]carbamate
CID 170745991
tert-butyl N-[[3-[(Z)-N'-hydroxycarbamimidoyl]-5-methoxyphenyl]methyl]carbamate
CID 153291786
tert-butyl N-[[3-(N'-hydroxycarbamimidoyl)-5-methoxyphenyl]methyl]carbamate
CID 158797970
tert-butyl N-[[2-ethyl-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]carbamate
CID 177190590
tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate
CID 158865202
tert-butyl N-[[2,4,6-trimethoxy-3,5-bis[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 102224062
tert-butyl N-[(6-fluoroquinolin-5-yl)methyl]carbamate
CID 177323312
tert-butyl N-[3-[(4-cyano-2,6-difluorophenyl)methylamino]propyl]carbamate
CID 107166170
tert-butyl N-[[5-(aminomethyl)-1,2-oxazol-3-yl]methyl]carbamate
CID 139228466
tert-butyl N-[2-(diaminomethylideneamino)ethyl]carbamate;guanidine
CID 158640950
tert-butyl N-(trimethylsilylmethyl)carbamate
CID 45092007

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2,6-difluoro-4-[N'-(2-trimethylsilylethyl)carbamimidoyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2,6-difluoro-4-[N'-(2-trimethylsilylethyl)carbamimidoyl]phenyl]methyl]carbamate (CID 11406511) is tert-butyl N-[[2,6-difluoro-4-[N'-(2-trimethylsilylethyl)carbamimidoyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2,6-difluoro-4-[N'-(2-trimethylsilylethyl)carbamimidoyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2,6-difluoro-4-[N'-(2-trimethylsilylethyl)carbamimidoyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1c(F)cc(/C(N)=N/CC[Si](C)(C)C)cc1F.
What is the InChIKey of tert-butyl N-[[2,6-difluoro-4-[N'-(2-trimethylsilylethyl)carbamimidoyl]phenyl]methyl]carbamate?
The InChIKey is CFQOSILLNZBTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F2N3O2Si/c1-18(2,3)25-17(24)23-11-13-14(19)9-12(10-15(13)20)16(21)22-7-8-26(4,5)6/h9-10H,7-8,11H2,1-6H3,(H2,21,22)(H,23,24).
What are the key properties of tert-butyl N-[[2,6-difluoro-4-[N'-(2-trimethylsilylethyl)carbamimidoyl]phenyl]methyl]carbamate?
tert-butyl N-[[2,6-difluoro-4-[N'-(2-trimethylsilylethyl)carbamimidoyl]phenyl]methyl]carbamate has a molecular weight of 385.53 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2,6-difluoro-4-[N'-(2-trimethylsilylethyl)carbamimidoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 11406511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).