tert-butyl N-[[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C24H40BrN3O5Si — CID 59470546

IUPACtert-butyl N-[[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)N=C(N)N(Cc1ccc(O[Si](C)(C)C(C)(C)C)c(Br)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H40BrN3O5Si/c1-22(2,3)31-20(29)27-19(26)28(21(30)32-23(4,5)6)15-16-12-13-18(17(25)14-16)33-34(10,11)24(7,8)9/h12-14H,15H2,1-11H3,(H2,26,27,29)
InChIKeyCEKCUVYDRGQQQF-UHFFFAOYSA-N
MW558.59 g/mol
LogP6.82
Rot. Bonds4

About tert-butyl N-[[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 59470546) has the molecular formula C24H40BrN3O5Si and a molecular weight of 558.59 g/mol. Its IUPAC name is tert-butyl N-[[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID59470546
Molecular FormulaC24H40BrN3O5Si
Molecular Weight558.59 g/mol
Exact Mass557.19
IUPAC Nametert-butyl N-[[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)N=C(N)N(Cc1ccc(O[Si](C)(C)C(C)(C)C)c(Br)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H40BrN3O5Si/c1-22(2,3)31-20(29)27-19(26)28(21(30)32-23(4,5)6)15-16-12-13-18(17(25)14-16)33-34(10,11)24(7,8)9/h12-14H,15H2,1-11H3,(H2,26,27,29)
InChIKeyCEKCUVYDRGQQQF-UHFFFAOYSA-N
XLogP6.82
TPSA103.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.59
LogP ≤ 56.82
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'}

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Related Compounds

tert-butyl N-[[3-(aminomethyl)phenyl]methyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 57187830
[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methanol;tert-butyl N-[[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 160602377
tert-butyl N-[4-(hydroxymethyl)phenyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 90688542
tert-butyl N-(4-ethylphenyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 68781592
tert-butyl N-[[3-(1,4-dihydro-1,2,4,5-tetrazin-3-yl)-5-methylphenyl]methyl]-N-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate;ethane
CID 176936608
[2-bromo-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenoxy]-tert-butyl-dimethylsilane
CID 102589109
3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenol
CID 58833573
3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]propanoic acid
CID 11015109
[4-bromo-3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl acetate
CID 174567149
tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 22265925
3-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]propanamide
CID 63063890
2-bromo-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 59404716

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 59470546) is tert-butyl N-[[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)N=C(N)N(Cc1ccc(O[Si](C)(C)C(C)(C)C)c(Br)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is CEKCUVYDRGQQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40BrN3O5Si/c1-22(2,3)31-20(29)27-19(26)28(21(30)32-23(4,5)6)15-16-12-13-18(17(25)14-16)33-34(10,11)24(7,8)9/h12-14H,15H2,1-11H3,(H2,26,27,29).
What are the key properties of tert-butyl N-[[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 558.59 g/mol, XLogP of 6.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 59470546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).