tert-butyl (NE)-N-[[di(propan-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

C17H33N3O4 — CID 11233210

IUPACtert-butyl (NE)-N-[[di(propan-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCC(C)N(/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C17H33N3O4/c1-11(2)20(12(3)4)13(18-14(21)23-16(5,6)7)19-15(22)24-17(8,9)10/h11-12H,1-10H3,(H,18,19,21,22)
InChIKeyDURSQFISEZJRGS-UHFFFAOYSA-N
MW343.47 g/mol
LogP3.92
Rot. Bonds2

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

tert-butyl (NE)-N-[[di(propan-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 11233210) has the molecular formula C17H33N3O4 and a molecular weight of 343.47 g/mol. Its IUPAC name is tert-butyl (NE)-N-[[di(propan-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NE)-N-[[di(propan-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
PubChem CID11233210
Molecular FormulaC17H33N3O4
Molecular Weight343.47 g/mol
Exact Mass343.25
IUPAC Nametert-butyl (NE)-N-[[di(propan-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCC(C)N(/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C17H33N3O4/c1-11(2)20(12(3)4)13(18-14(21)23-16(5,6)7)19-15(22)24-17(8,9)10/h11-12H,1-10H3,(H,18,19,21,22)
InChIKeyDURSQFISEZJRGS-UHFFFAOYSA-N
XLogP3.92
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.92
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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Related Compounds

tert-butyl (NZ)-N-[[hept-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 138970942
tert-butyl N-[N'-[3-(diethylamino)propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 9947684
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-propan-2-ylcarbamimidoyl]carbamate
CID 15284363
tert-butyl N-[N'-tert-butyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-propylcarbamate
CID 59768554
tert-butyl N-[[di(propan-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 72761959
[N-tert-butyl-N'-[3-(diethylamino)propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
CID 88031036
tert-butyl N-[[4-aminobutyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 88163358
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-pentan-2-ylcarbamimidoyl]carbamate
CID 117766617
tert-butyl N-[N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-ynylcarbamimidoyl]carbamate
CID 123191301
tert-butyl N-[N'-butan-2-yl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 130004377
tert-butyl N-[(E)-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propan-2-ylcarbamimidoyl]carbamate
CID 132007498
tert-butyl N-[(Z)-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-ynylcarbamimidoyl]carbamate
CID 137263240

Frequently Asked Questions

What is the IUPAC name of tert-butyl (NE)-N-[[di(propan-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The IUPAC name of tert-butyl (NE)-N-[[di(propan-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 11233210) is tert-butyl (NE)-N-[[di(propan-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.
What is the SMILES notation for tert-butyl (NE)-N-[[di(propan-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The canonical SMILES for tert-butyl (NE)-N-[[di(propan-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is CC(C)N(/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl (NE)-N-[[di(propan-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The InChIKey is DURSQFISEZJRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O4/c1-11(2)20(12(3)4)13(18-14(21)23-16(5,6)7)19-15(22)24-17(8,9)10/h11-12H,1-10H3,(H,18,19,21,22).
What are the key properties of tert-butyl (NE)-N-[[di(propan-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
tert-butyl (NE)-N-[[di(propan-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 343.47 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NE)-N-[[di(propan-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 11233210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).