tert-butyl N-[2-[[(Z)-1-amino-4-oxohex-2-enylidene]amino]ethyl]carbamate

C13H23N3O3 — CID 166715977

IUPACtert-butyl N-[2-[[(Z)-1-amino-4-oxohex-2-enylidene]amino]ethyl]carbamate
SMILESCCC(=O)/C=C\C(N)=N\CCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H23N3O3/c1-5-10(17)6-7-11(14)15-8-9-16-12(18)19-13(2,3)4/h6-7H,5,8-9H2,1-4H3,(H2,14,15)(H,16,18)/b7-6-
InChIKeyXRJVPSDXMUBOOG-SREVYHEPSA-N
MW269.34 g/mol
LogP1.40
Rot. Bonds6

About tert-butyl N-[2-[[(Z)-1-amino-4-oxohex-2-enylidene]amino]ethyl]carbamate

tert-butyl N-[2-[[(Z)-1-amino-4-oxohex-2-enylidene]amino]ethyl]carbamate (PubChem CID 166715977) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is tert-butyl N-[2-[[(Z)-1-amino-4-oxohex-2-enylidene]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(Z)-1-amino-4-oxohex-2-enylidene]amino]ethyl]carbamate
PubChem CID166715977
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Nametert-butyl N-[2-[[(Z)-1-amino-4-oxohex-2-enylidene]amino]ethyl]carbamate
SMILESCCC(=O)/C=C\C(N)=N\CCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H23N3O3/c1-5-10(17)6-7-11(14)15-8-9-16-12(18)19-13(2,3)4/h6-7H,5,8-9H2,1-4H3,(H2,14,15)(H,16,18)/b7-6-
InChIKeyXRJVPSDXMUBOOG-SREVYHEPSA-N
XLogP1.40
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(diaminomethylideneamino)ethyl]carbamate;guanidine
CID 158640950
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CID 155381201
tert-butyl N-[3-(diaminomethylideneamino)propyl]carbamate
CID 15311263
tert-butyl N-[3-(1-aminoethylideneamino)propyl]carbamate
CID 158488177
methyl N-[2-(1-aminoethylideneamino)ethyl]carbamate
CID 88915683
tert-butyl N-[3-[[amino(butylamino)methylidene]amino]propyl]carbamate
CID 111044672
tert-butyl N-ethylcarbamate;hydroxylamine
CID 21286916
ethyl (2E,4E,6E)-9-[(2-methylpropan-2-yl)oxycarbonylamino]nona-2,4,6-trienoate
CID 71600473
tert-butyl N-(2-carbamoyloxyethyl)carbamate
CID 83215599
tert-butyl N-[3-[[amino-(hexylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111044691
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-ethoxyprop-2-enoate
CID 123558853
tert-butyl N-[2-[[amino(anilino)methylidene]amino]ethyl]carbamate;hydroiodide
CID 110916684

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(Z)-1-amino-4-oxohex-2-enylidene]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(Z)-1-amino-4-oxohex-2-enylidene]amino]ethyl]carbamate (CID 166715977) is tert-butyl N-[2-[[(Z)-1-amino-4-oxohex-2-enylidene]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(Z)-1-amino-4-oxohex-2-enylidene]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(Z)-1-amino-4-oxohex-2-enylidene]amino]ethyl]carbamate is CCC(=O)/C=C\C(N)=N\CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[(Z)-1-amino-4-oxohex-2-enylidene]amino]ethyl]carbamate?
The InChIKey is XRJVPSDXMUBOOG-SREVYHEPSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-5-10(17)6-7-11(14)15-8-9-16-12(18)19-13(2,3)4/h6-7H,5,8-9H2,1-4H3,(H2,14,15)(H,16,18)/b7-6-.
What are the key properties of tert-butyl N-[2-[[(Z)-1-amino-4-oxohex-2-enylidene]amino]ethyl]carbamate?
tert-butyl N-[2-[[(Z)-1-amino-4-oxohex-2-enylidene]amino]ethyl]carbamate has a molecular weight of 269.34 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(Z)-1-amino-4-oxohex-2-enylidene]amino]ethyl]carbamate is sourced from PubChem (CID 166715977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).