tert-butyl [4-[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl] carbonate

C18H26N2O5 — CID 118151584

IUPACtert-butyl [4-[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl] carbonate
SMILESC/N=C(\NC(=O)OC(C)(C)C)c1ccc(OC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H26N2O5/c1-17(2,3)24-15(21)20-14(19-7)12-8-10-13(11-9-12)23-16(22)25-18(4,5)6/h8-11H,1-7H3,(H,19,20,21)
InChIKeyBPPZBZXUPUYACY-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.90
Rot. Bonds2

About tert-butyl [4-[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl] carbonate

tert-butyl [4-[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl] carbonate (PubChem CID 118151584) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is tert-butyl [4-[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl] carbonate.

Molecular Properties

Compound Nametert-butyl [4-[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl] carbonate
PubChem CID118151584
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Nametert-butyl [4-[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl] carbonate
SMILESC/N=C(\NC(=O)OC(C)(C)C)c1ccc(OC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H26N2O5/c1-17(2,3)24-15(21)20-14(19-7)12-8-10-13(11-9-12)23-16(22)25-18(4,5)6/h8-11H,1-7H3,(H,19,20,21)
InChIKeyBPPZBZXUPUYACY-UHFFFAOYSA-N
XLogP3.90
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4-hydroxyphenyl) carbonate
CID 22345869
dimethyl (E)-2,3-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]but-2-enedioate
CID 73054651
tert-butyl (4-fluorophenyl) carbonate
CID 67162624
tert-butyl (4-iodophenyl) carbonate
CID 22345872
tert-butyl (4-methylsulfanylphenyl) carbonate
CID 15044335
tert-butyl N-(4-methoxybenzoyl)carbamate
CID 14221825
tert-butyl [4-[2-methyl-2-(thiolan-1-ium-1-yl)propanoyl]phenyl] carbonate
CID 23535053
[4-(4-anilinoanilino)phenyl] tert-butyl carbonate
CID 19763252
[4-[2-[4-[1,1-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate
CID 59938996
bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] benzene-1,4-dicarboxylate
CID 168866198
tert-butyl [4-[2-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propyl]phenyl] carbonate
CID 173242244
tert-butyl [4-[2-(4-methylphenyl)propan-2-yl]phenyl] carbonate
CID 20610670

Frequently Asked Questions

What is the IUPAC name of tert-butyl [4-[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl] carbonate?
The IUPAC name of tert-butyl [4-[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl] carbonate (CID 118151584) is tert-butyl [4-[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl] carbonate.
What is the SMILES notation for tert-butyl [4-[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl] carbonate?
The canonical SMILES for tert-butyl [4-[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl] carbonate is C/N=C(\NC(=O)OC(C)(C)C)c1ccc(OC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl [4-[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl] carbonate?
The InChIKey is BPPZBZXUPUYACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-17(2,3)24-15(21)20-14(19-7)12-8-10-13(11-9-12)23-16(22)25-18(4,5)6/h8-11H,1-7H3,(H,19,20,21).
What are the key properties of tert-butyl [4-[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl] carbonate?
tert-butyl [4-[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl] carbonate has a molecular weight of 350.42 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [4-[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl] carbonate is sourced from PubChem (CID 118151584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).