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

C16H31N3O4 — CID 11034862

IUPACtert-butyl N-[(E)-N,N-diethyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-methylcarbamate
SMILESCCN(CC)/C(=N\C(=O)OC(C)(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H31N3O4/c1-10-19(11-2)12(17-13(20)22-15(3,4)5)18(9)14(21)23-16(6,7)8/h10-11H2,1-9H3/b17-12-
InChIKeyUFEDGEFLXXXKGO-ATVHPVEESA-N
MW329.44 g/mol
LogP3.49
Rot. Bonds2

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

tert-butyl N-[(E)-N,N-diethyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-methylcarbamate (PubChem CID 11034862) has the molecular formula C16H31N3O4 and a molecular weight of 329.44 g/mol. Its IUPAC name is tert-butyl N-[(E)-N,N-diethyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-N,N-diethyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-methylcarbamate
PubChem CID11034862
Molecular FormulaC16H31N3O4
Molecular Weight329.44 g/mol
Exact Mass329.23
IUPAC Nametert-butyl N-[(E)-N,N-diethyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-methylcarbamate
SMILESCCN(CC)/C(=N\C(=O)OC(C)(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H31N3O4/c1-10-19(11-2)12(17-13(20)22-15(3,4)5)18(9)14(21)23-16(6,7)8/h10-11H2,1-9H3/b17-12-
InChIKeyUFEDGEFLXXXKGO-ATVHPVEESA-N
XLogP3.49
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.49
H-Bond Donors ≤ 50
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 (NE)-N-[diethylamino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 11099097
tert-butyl N-(aminomethyl)-N-ethylcarbamate
CID 130382766
tert-butyl N-pentan-3-ylidenecarbamate
CID 123157234
tert-butyl N-acetyl-N-methylcarbamate
CID 11052126
tert-butyl N-[2-(dimethylamino)acetyl]-N-ethylcarbamate
CID 173318697
acetaldehyde;acetylene;tert-butyl N,N-diethylcarbamate
CID 143752017
tert-butyl N-[2-(diethylamino)ethyl]-N-ethylcarbamate
CID 176669886
tert-butyl N-[(2S)-butan-2-yl]-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 10947006
tert-butyl N-ethyl-N-(2-methylbutyl)carbamate
CID 79470192
tert-butyl N-(2-bromoprop-2-enyl)-N-ethylcarbamate
CID 88586315
tert-butyl N-ethyl-N-(3-oxopentyl)carbamate
CID 122518879
tert-butyl N-ethyl-N-(4-hydroxybutyl)carbamate
CID 87693866

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-N,N-diethyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(E)-N,N-diethyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-methylcarbamate (CID 11034862) is tert-butyl N-[(E)-N,N-diethyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(E)-N,N-diethyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(E)-N,N-diethyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-methylcarbamate is CCN(CC)/C(=N\C(=O)OC(C)(C)C)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E)-N,N-diethyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-methylcarbamate?
The InChIKey is UFEDGEFLXXXKGO-ATVHPVEESA-N. The full InChI is InChI=1S/C16H31N3O4/c1-10-19(11-2)12(17-13(20)22-15(3,4)5)18(9)14(21)23-16(6,7)8/h10-11H2,1-9H3/b17-12-.
What are the key properties of tert-butyl N-[(E)-N,N-diethyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-methylcarbamate?
tert-butyl N-[(E)-N,N-diethyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-methylcarbamate has a molecular weight of 329.44 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-N,N-diethyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-methylcarbamate is sourced from PubChem (CID 11034862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).