tert-butyl N-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-methylcarbamate

C17H31N3O6 — CID 22864908

IUPACtert-butyl N-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H31N3O6/c1-15(2,3)24-12(21)18-11(19-13(22)25-16(4,5)6)20(10)14(23)26-17(7,8)9/h1-10H3,(H,18,19,21,22)
InChIKeyQYTWNVLIJLKOON-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.67
Rot. Bonds

About tert-butyl N-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-methylcarbamate

tert-butyl N-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-methylcarbamate (PubChem CID 22864908) has the molecular formula C17H31N3O6 and a molecular weight of 373.45 g/mol. Its IUPAC name is tert-butyl N-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-methylcarbamate
PubChem CID22864908
Molecular FormulaC17H31N3O6
Molecular Weight373.45 g/mol
Exact Mass373.22
IUPAC Nametert-butyl N-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H31N3O6/c1-15(2,3)24-12(21)18-11(19-13(22)25-16(4,5)6)20(10)14(23)26-17(7,8)9/h1-10H3,(H,18,19,21,22)
InChIKeyQYTWNVLIJLKOON-UHFFFAOYSA-N
XLogP3.67
TPSA106.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-methylcarbamate (CID 22864908) is tert-butyl N-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-methylcarbamate?
The InChIKey is QYTWNVLIJLKOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O6/c1-15(2,3)24-12(21)18-11(19-13(22)25-16(4,5)6)20(10)14(23)26-17(7,8)9/h1-10H3,(H,18,19,21,22).
What are the key properties of tert-butyl N-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-methylcarbamate?
tert-butyl N-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-methylcarbamate has a molecular weight of 373.45 g/mol, XLogP of 3.67, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-methylcarbamate is sourced from PubChem (CID 22864908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).