tert-butyl N-[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C13H25N3O4 — CID 20647372

IUPACtert-butyl N-[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H25N3O4/c1-8-14-9(15-10(17)19-12(2,3)4)16-11(18)20-13(5,6)7/h8H2,1-7H3,(H2,14,15,16,17,18)
InChIKeyVTHYLBCQYOXSBK-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.41
Rot. Bonds1

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

tert-butyl N-[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 20647372) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is tert-butyl N-[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID20647372
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Nametert-butyl N-[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H25N3O4/c1-8-14-9(15-10(17)19-12(2,3)4)16-11(18)20-13(5,6)7/h8H2,1-7H3,(H2,14,15,16,17,18)
InChIKeyVTHYLBCQYOXSBK-UHFFFAOYSA-N
XLogP2.41
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 20647372) is tert-butyl N-[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is VTHYLBCQYOXSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O4/c1-8-14-9(15-10(17)19-12(2,3)4)16-11(18)20-13(5,6)7/h8H2,1-7H3,(H2,14,15,16,17,18).
What are the key properties of tert-butyl N-[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 287.36 g/mol, XLogP of 2.41, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 20647372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).