tert-butyl N-[[butyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

C16H31N3O4 — CID 174023794

IUPACtert-butyl N-[[butyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCCCCN(C)C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H31N3O4/c1-9-10-11-19(8)12(17-13(20)22-15(2,3)4)18-14(21)23-16(5,6)7/h9-11H2,1-8H3,(H,17,18,20,21)
InChIKeyOXIVDINWYASSOZ-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.53
Rot. Bonds3

About tert-butyl N-[[butyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

tert-butyl N-[[butyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 174023794) has the molecular formula C16H31N3O4 and a molecular weight of 329.44 g/mol. Its IUPAC name is tert-butyl N-[[butyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[butyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
PubChem CID174023794
Molecular FormulaC16H31N3O4
Molecular Weight329.44 g/mol
Exact Mass329.23
IUPAC Nametert-butyl N-[[butyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCCCCN(C)C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H31N3O4/c1-9-10-11-19(8)12(17-13(20)22-15(2,3)4)18-14(21)23-16(5,6)7/h9-11H2,1-8H3,(H,17,18,20,21)
InChIKeyOXIVDINWYASSOZ-UHFFFAOYSA-N
XLogP3.53
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[butyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The IUPAC name of tert-butyl N-[[butyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 174023794) is tert-butyl N-[[butyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.
What is the SMILES notation for tert-butyl N-[[butyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The canonical SMILES for tert-butyl N-[[butyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is CCCCN(C)C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[butyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The InChIKey is OXIVDINWYASSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O4/c1-9-10-11-19(8)12(17-13(20)22-15(2,3)4)18-14(21)23-16(5,6)7/h9-11H2,1-8H3,(H,17,18,20,21).
What are the key properties of tert-butyl N-[[butyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
tert-butyl N-[[butyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 329.44 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[butyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 174023794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).