tert-butyl N-[2-[[amino-(2-oxohydrazinyl)methylidene]amino]ethyl]carbamate

C8H17N5O3 — CID 155381201

IUPACtert-butyl N-[2-[[amino-(2-oxohydrazinyl)methylidene]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC/N=C(\N)NN=O
InChIInChI=1S/C8H17N5O3/c1-8(2,3)16-7(14)11-5-4-10-6(9)12-13-15/h4-5H2,1-3H3,(H,11,14)(H3,9,10,12,15)
InChIKeyWTCWSAHCHXDYBG-UHFFFAOYSA-N
MW231.26 g/mol
LogP0.10
Rot. Bonds4

About tert-butyl N-[2-[[amino-(2-oxohydrazinyl)methylidene]amino]ethyl]carbamate

tert-butyl N-[2-[[amino-(2-oxohydrazinyl)methylidene]amino]ethyl]carbamate (PubChem CID 155381201) has the molecular formula C8H17N5O3 and a molecular weight of 231.26 g/mol. Its IUPAC name is tert-butyl N-[2-[[amino-(2-oxohydrazinyl)methylidene]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[amino-(2-oxohydrazinyl)methylidene]amino]ethyl]carbamate
PubChem CID155381201
Molecular FormulaC8H17N5O3
Molecular Weight231.26 g/mol
Exact Mass231.13
IUPAC Nametert-butyl N-[2-[[amino-(2-oxohydrazinyl)methylidene]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC/N=C(\N)NN=O
InChIInChI=1S/C8H17N5O3/c1-8(2,3)16-7(14)11-5-4-10-6(9)12-13-15/h4-5H2,1-3H3,(H,11,14)(H3,9,10,12,15)
InChIKeyWTCWSAHCHXDYBG-UHFFFAOYSA-N
XLogP0.10
TPSA118.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(diaminomethylideneamino)ethyl]carbamate;guanidine
CID 158640950
tert-butyl N-[3-[[amino(butylamino)methylidene]amino]propyl]carbamate
CID 111044672
tert-butyl N-[3-(diaminomethylideneamino)propyl]carbamate
CID 15311263
tert-butyl N-[4-[[amino-(tert-butylamino)methylidene]amino]butyl]carbamate;hydroiodide
CID 110026948
tert-butyl N-[2-[[amino(anilino)methylidene]amino]ethyl]carbamate;hydroiodide
CID 110916684
tert-butyl N-[3-(1-aminoethylideneamino)propyl]carbamate
CID 158488177
tert-butyl N-[3-[[amino-(hexylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111044691
tert-butyl N-[2-[[(Z)-1-amino-4-oxohex-2-enylidene]amino]ethyl]carbamate
CID 166715977
methyl N-[2-(1-aminoethylideneamino)ethyl]carbamate
CID 88915683
tert-butyl N-(2-carbamoyloxyethyl)carbamate
CID 83215599
ethyl 4-[[N'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111044619
tert-butyl N-[4-[[amino(anilino)methylidene]amino]butyl]carbamate
CID 110026726

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[amino-(2-oxohydrazinyl)methylidene]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[amino-(2-oxohydrazinyl)methylidene]amino]ethyl]carbamate (CID 155381201) is tert-butyl N-[2-[[amino-(2-oxohydrazinyl)methylidene]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[amino-(2-oxohydrazinyl)methylidene]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[amino-(2-oxohydrazinyl)methylidene]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCC/N=C(\N)NN=O.
What is the InChIKey of tert-butyl N-[2-[[amino-(2-oxohydrazinyl)methylidene]amino]ethyl]carbamate?
The InChIKey is WTCWSAHCHXDYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N5O3/c1-8(2,3)16-7(14)11-5-4-10-6(9)12-13-15/h4-5H2,1-3H3,(H,11,14)(H3,9,10,12,15).
What are the key properties of tert-butyl N-[2-[[amino-(2-oxohydrazinyl)methylidene]amino]ethyl]carbamate?
tert-butyl N-[2-[[amino-(2-oxohydrazinyl)methylidene]amino]ethyl]carbamate has a molecular weight of 231.26 g/mol, XLogP of 0.10, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[amino-(2-oxohydrazinyl)methylidene]amino]ethyl]carbamate is sourced from PubChem (CID 155381201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).