4-(1-piperazin-1-ylethyl)cyclohexa-3,5-diene-1,2-diimine

C12H18N4 — CID 147369363

IUPAC4-(1-piperazin-1-ylethyl)cyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1\C=CC(C(C)N2CCNCC2)=C\C1=N/[H]
InChIInChI=1S/C12H18N4/c1-9(16-6-4-15-5-7-16)10-2-3-11(13)12(14)8-10/h2-3,8-9,13-15H,4-7H2,1H3/b13-11+,14-12+
InChIKeyDIUJCQCQZGZDDN-PHEQNACWSA-N
MW218.30 g/mol
LogP0.82
Rot. Bonds2

About 4-(1-piperazin-1-ylethyl)cyclohexa-3,5-diene-1,2-diimine

4-(1-piperazin-1-ylethyl)cyclohexa-3,5-diene-1,2-diimine (PubChem CID 147369363) has the molecular formula C12H18N4 and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-(1-piperazin-1-ylethyl)cyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Name4-(1-piperazin-1-ylethyl)cyclohexa-3,5-diene-1,2-diimine
PubChem CID147369363
Molecular FormulaC12H18N4
Molecular Weight218.30 g/mol
Exact Mass218.15
IUPAC Name4-(1-piperazin-1-ylethyl)cyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1\C=CC(C(C)N2CCNCC2)=C\C1=N/[H]
InChIInChI=1S/C12H18N4/c1-9(16-6-4-15-5-7-16)10-2-3-11(13)12(14)8-10/h2-3,8-9,13-15H,4-7H2,1H3/b13-11+,14-12+
InChIKeyDIUJCQCQZGZDDN-PHEQNACWSA-N
XLogP0.82
TPSA62.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-piperazin-1-ylethyl)cyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of 4-(1-piperazin-1-ylethyl)cyclohexa-3,5-diene-1,2-diimine (CID 147369363) is 4-(1-piperazin-1-ylethyl)cyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for 4-(1-piperazin-1-ylethyl)cyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for 4-(1-piperazin-1-ylethyl)cyclohexa-3,5-diene-1,2-diimine is [H]/N=C1\C=CC(C(C)N2CCNCC2)=C\C1=N/[H].
What is the InChIKey of 4-(1-piperazin-1-ylethyl)cyclohexa-3,5-diene-1,2-diimine?
The InChIKey is DIUJCQCQZGZDDN-PHEQNACWSA-N. The full InChI is InChI=1S/C12H18N4/c1-9(16-6-4-15-5-7-16)10-2-3-11(13)12(14)8-10/h2-3,8-9,13-15H,4-7H2,1H3/b13-11+,14-12+.
What are the key properties of 4-(1-piperazin-1-ylethyl)cyclohexa-3,5-diene-1,2-diimine?
4-(1-piperazin-1-ylethyl)cyclohexa-3,5-diene-1,2-diimine has a molecular weight of 218.30 g/mol, XLogP of 0.82, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-piperazin-1-ylethyl)cyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 147369363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).