methyl (E)-4-imino-2-piperazin-1-ylbut-2-enimidate

C9H16N4O — CID 177170054

IUPACmethyl (E)-4-imino-2-piperazin-1-ylbut-2-enimidate
SMILES[H]/N=C(OC)/C(=C\C=N\[H])N1CCNCC1
InChIInChI=1S/C9H16N4O/c1-14-9(11)8(2-3-10)13-6-4-12-5-7-13/h2-3,10-12H,4-7H2,1H3/b8-2+,10-3+,11-9-
InChIKeyXWOAMRFTJKAFOU-NRDYANCGSA-N
MW196.25 g/mol
LogP0.05
Rot. Bonds3

About methyl (E)-4-imino-2-piperazin-1-ylbut-2-enimidate

methyl (E)-4-imino-2-piperazin-1-ylbut-2-enimidate (PubChem CID 177170054) has the molecular formula C9H16N4O and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl (E)-4-imino-2-piperazin-1-ylbut-2-enimidate.

Molecular Properties

Compound Namemethyl (E)-4-imino-2-piperazin-1-ylbut-2-enimidate
PubChem CID177170054
Molecular FormulaC9H16N4O
Molecular Weight196.25 g/mol
Exact Mass196.13
IUPAC Namemethyl (E)-4-imino-2-piperazin-1-ylbut-2-enimidate
SMILES[H]/N=C(OC)/C(=C\C=N\[H])N1CCNCC1
InChIInChI=1S/C9H16N4O/c1-14-9(11)8(2-3-10)13-6-4-12-5-7-13/h2-3,10-12H,4-7H2,1H3/b8-2+,10-3+,11-9-
InChIKeyXWOAMRFTJKAFOU-NRDYANCGSA-N
XLogP0.05
TPSA72.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 methyl (E)-4-imino-2-piperazin-1-ylbut-2-enimidate?
The IUPAC name of methyl (E)-4-imino-2-piperazin-1-ylbut-2-enimidate (CID 177170054) is methyl (E)-4-imino-2-piperazin-1-ylbut-2-enimidate.
What is the SMILES notation for methyl (E)-4-imino-2-piperazin-1-ylbut-2-enimidate?
The canonical SMILES for methyl (E)-4-imino-2-piperazin-1-ylbut-2-enimidate is [H]/N=C(OC)/C(=C\C=N\[H])N1CCNCC1.
What is the InChIKey of methyl (E)-4-imino-2-piperazin-1-ylbut-2-enimidate?
The InChIKey is XWOAMRFTJKAFOU-NRDYANCGSA-N. The full InChI is InChI=1S/C9H16N4O/c1-14-9(11)8(2-3-10)13-6-4-12-5-7-13/h2-3,10-12H,4-7H2,1H3/b8-2+,10-3+,11-9-.
What are the key properties of methyl (E)-4-imino-2-piperazin-1-ylbut-2-enimidate?
methyl (E)-4-imino-2-piperazin-1-ylbut-2-enimidate has a molecular weight of 196.25 g/mol, XLogP of 0.05, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-imino-2-piperazin-1-ylbut-2-enimidate is sourced from PubChem (CID 177170054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).