tert-butyl N-ethyl-N-(N'-ethylcarbamimidoyl)carbamate;ethane

C12H27N3O2 — CID 142077527

IUPACtert-butyl N-ethyl-N-(N'-ethylcarbamimidoyl)carbamate;ethane
SMILESCC.CC/N=C(\N)N(CC)C(=O)OC(C)(C)C
InChIInChI=1S/C10H21N3O2.C2H6/c1-6-12-8(11)13(7-2)9(14)15-10(3,4)5;1-2/h6-7H2,1-5H3,(H2,11,12);1-2H3
InChIKeyURENZFHLIJXGRX-UHFFFAOYSA-N
MW245.37 g/mol
LogP2.60
Rot. Bonds2

About tert-butyl N-ethyl-N-(N'-ethylcarbamimidoyl)carbamate;ethane

tert-butyl N-ethyl-N-(N'-ethylcarbamimidoyl)carbamate;ethane (PubChem CID 142077527) has the molecular formula C12H27N3O2 and a molecular weight of 245.37 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-(N'-ethylcarbamimidoyl)carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-(N'-ethylcarbamimidoyl)carbamate;ethane
PubChem CID142077527
Molecular FormulaC12H27N3O2
Molecular Weight245.37 g/mol
Exact Mass245.21
IUPAC Nametert-butyl N-ethyl-N-(N'-ethylcarbamimidoyl)carbamate;ethane
SMILESCC.CC/N=C(\N)N(CC)C(=O)OC(C)(C)C
InChIInChI=1S/C10H21N3O2.C2H6/c1-6-12-8(11)13(7-2)9(14)15-10(3,4)5;1-2/h6-7H2,1-5H3,(H2,11,12);1-2H3
InChIKeyURENZFHLIJXGRX-UHFFFAOYSA-N
XLogP2.60
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-ethyl-N-(N'-ethylcarbamimidoyl)carbamate;ethane?
The IUPAC name of tert-butyl N-ethyl-N-(N'-ethylcarbamimidoyl)carbamate;ethane (CID 142077527) is tert-butyl N-ethyl-N-(N'-ethylcarbamimidoyl)carbamate;ethane.
What is the SMILES notation for tert-butyl N-ethyl-N-(N'-ethylcarbamimidoyl)carbamate;ethane?
The canonical SMILES for tert-butyl N-ethyl-N-(N'-ethylcarbamimidoyl)carbamate;ethane is CC.CC/N=C(\N)N(CC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-ethyl-N-(N'-ethylcarbamimidoyl)carbamate;ethane?
The InChIKey is URENZFHLIJXGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O2.C2H6/c1-6-12-8(11)13(7-2)9(14)15-10(3,4)5;1-2/h6-7H2,1-5H3,(H2,11,12);1-2H3.
What are the key properties of tert-butyl N-ethyl-N-(N'-ethylcarbamimidoyl)carbamate;ethane?
tert-butyl N-ethyl-N-(N'-ethylcarbamimidoyl)carbamate;ethane has a molecular weight of 245.37 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-(N'-ethylcarbamimidoyl)carbamate;ethane is sourced from PubChem (CID 142077527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).