tert-butyl N-(2-aminoethyl)-N-carbamimidoylcarbamate

C8H18N4O2 — CID 23513566

IUPACtert-butyl N-(2-aminoethyl)-N-carbamimidoylcarbamate
SMILES[H]/N=C(\N)N(CCN)C(=O)OC(C)(C)C
InChIInChI=1S/C8H18N4O2/c1-8(2,3)14-7(13)12(5-4-9)6(10)11/h4-5,9H2,1-3H3,(H3,10,11)
InChIKeyWOEANBBWGPKIRJ-UHFFFAOYSA-N
MW202.26 g/mol
LogP0.08
Rot. Bonds2

About tert-butyl N-(2-aminoethyl)-N-carbamimidoylcarbamate

tert-butyl N-(2-aminoethyl)-N-carbamimidoylcarbamate (PubChem CID 23513566) has the molecular formula C8H18N4O2 and a molecular weight of 202.26 g/mol. Its IUPAC name is tert-butyl N-(2-aminoethyl)-N-carbamimidoylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(2-aminoethyl)-N-carbamimidoylcarbamate
PubChem CID23513566
Molecular FormulaC8H18N4O2
Molecular Weight202.26 g/mol
Exact Mass202.14
IUPAC Nametert-butyl N-(2-aminoethyl)-N-carbamimidoylcarbamate
SMILES[H]/N=C(\N)N(CCN)C(=O)OC(C)(C)C
InChIInChI=1S/C8H18N4O2/c1-8(2,3)14-7(13)12(5-4-9)6(10)11/h4-5,9H2,1-3H3,(H3,10,11)
InChIKeyWOEANBBWGPKIRJ-UHFFFAOYSA-N
XLogP0.08
TPSA105.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl N-(2-aminoethyl)-N-carbamimidoylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-carbamimidoyl-N-(4-oxobutyl)carbamate
CID 152648793
tert-butyl N-carbamimidoyl-N-[2-(4-hydroxyphenyl)ethyl]carbamate
CID 70102944
tert-butyl N-(2-aminoethyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]carbamate
CID 108864621
tert-butyl N-(2-aminoethyl)-N-[[(E)-3,3-dimethylbut-1-enyl]carbamoyl]carbamate
CID 108911610
tert-butyl N-(C-ethylsulfanylcarbonimidoyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 148546672
tert-butyl N-(2-amino-2-iminoethyl)-N-methylcarbamate;hydrochloride
CID 126812317
tert-butyl N-(2-aminoethyl)-N-[4-(hydroxymethyl)benzoyl]carbamate
CID 67919243
tert-butyl N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 175728931
tert-butyl N-(2-aminoethyl)-N-[(3,4,5-trihydroxyphenyl)carbamoyl]carbamate
CID 108872024
tert-butyl N-(2-aminoethyl)-N-(benzylcarbamoyl)carbamate
CID 108871353
tert-butyl N-(2-aminoethyl)-N-[(2-methylphenyl)carbamoyl]carbamate
CID 108894237
tert-butyl N-(aminomethyl)-N-ethylcarbamate
CID 130382766

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-aminoethyl)-N-carbamimidoylcarbamate?
The IUPAC name of tert-butyl N-(2-aminoethyl)-N-carbamimidoylcarbamate (CID 23513566) is tert-butyl N-(2-aminoethyl)-N-carbamimidoylcarbamate.
What is the SMILES notation for tert-butyl N-(2-aminoethyl)-N-carbamimidoylcarbamate?
The canonical SMILES for tert-butyl N-(2-aminoethyl)-N-carbamimidoylcarbamate is [H]/N=C(\N)N(CCN)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-aminoethyl)-N-carbamimidoylcarbamate?
The InChIKey is WOEANBBWGPKIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N4O2/c1-8(2,3)14-7(13)12(5-4-9)6(10)11/h4-5,9H2,1-3H3,(H3,10,11).
What are the key properties of tert-butyl N-(2-aminoethyl)-N-carbamimidoylcarbamate?
tert-butyl N-(2-aminoethyl)-N-carbamimidoylcarbamate has a molecular weight of 202.26 g/mol, XLogP of 0.08, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-aminoethyl)-N-carbamimidoylcarbamate is sourced from PubChem (CID 23513566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).