2-N-(3-iminobutan-2-yl)-3-(1-methylpiperidin-4-yl)cyclohexa-3,5-diene-1,2-diimine

C16H24N4 — CID 166993451

IUPAC2-N-(3-iminobutan-2-yl)-3-(1-methylpiperidin-4-yl)cyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1\C=CC=C(C2CCN(C)CC2)\C1=N\C(C)/C(C)=N/[H]
InChIInChI=1S/C16H24N4/c1-11(17)12(2)19-16-14(5-4-6-15(16)18)13-7-9-20(3)10-8-13/h4-6,12-13,17-18H,7-10H2,1-3H3/b17-11+,18-15+,19-16-
InChIKeyVRVUKUIFBCKGGD-IILIALIYSA-N
MW272.40 g/mol
LogP2.71
Rot. Bonds3

About 2-N-(3-iminobutan-2-yl)-3-(1-methylpiperidin-4-yl)cyclohexa-3,5-diene-1,2-diimine

2-N-(3-iminobutan-2-yl)-3-(1-methylpiperidin-4-yl)cyclohexa-3,5-diene-1,2-diimine (PubChem CID 166993451) has the molecular formula C16H24N4 and a molecular weight of 272.40 g/mol. Its IUPAC name is 2-N-(3-iminobutan-2-yl)-3-(1-methylpiperidin-4-yl)cyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Name2-N-(3-iminobutan-2-yl)-3-(1-methylpiperidin-4-yl)cyclohexa-3,5-diene-1,2-diimine
PubChem CID166993451
Molecular FormulaC16H24N4
Molecular Weight272.40 g/mol
Exact Mass272.20
IUPAC Name2-N-(3-iminobutan-2-yl)-3-(1-methylpiperidin-4-yl)cyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1\C=CC=C(C2CCN(C)CC2)\C1=N\C(C)/C(C)=N/[H]
InChIInChI=1S/C16H24N4/c1-11(17)12(2)19-16-14(5-4-6-15(16)18)13-7-9-20(3)10-8-13/h4-6,12-13,17-18H,7-10H2,1-3H3/b17-11+,18-15+,19-16-
InChIKeyVRVUKUIFBCKGGD-IILIALIYSA-N
XLogP2.71
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 52.71
H-Bond Donors ≤ 52
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 2-N-(3-iminobutan-2-yl)-3-(1-methylpiperidin-4-yl)cyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of 2-N-(3-iminobutan-2-yl)-3-(1-methylpiperidin-4-yl)cyclohexa-3,5-diene-1,2-diimine (CID 166993451) is 2-N-(3-iminobutan-2-yl)-3-(1-methylpiperidin-4-yl)cyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for 2-N-(3-iminobutan-2-yl)-3-(1-methylpiperidin-4-yl)cyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for 2-N-(3-iminobutan-2-yl)-3-(1-methylpiperidin-4-yl)cyclohexa-3,5-diene-1,2-diimine is [H]/N=C1\C=CC=C(C2CCN(C)CC2)\C1=N\C(C)/C(C)=N/[H].
What is the InChIKey of 2-N-(3-iminobutan-2-yl)-3-(1-methylpiperidin-4-yl)cyclohexa-3,5-diene-1,2-diimine?
The InChIKey is VRVUKUIFBCKGGD-IILIALIYSA-N. The full InChI is InChI=1S/C16H24N4/c1-11(17)12(2)19-16-14(5-4-6-15(16)18)13-7-9-20(3)10-8-13/h4-6,12-13,17-18H,7-10H2,1-3H3/b17-11+,18-15+,19-16-.
What are the key properties of 2-N-(3-iminobutan-2-yl)-3-(1-methylpiperidin-4-yl)cyclohexa-3,5-diene-1,2-diimine?
2-N-(3-iminobutan-2-yl)-3-(1-methylpiperidin-4-yl)cyclohexa-3,5-diene-1,2-diimine has a molecular weight of 272.40 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-iminobutan-2-yl)-3-(1-methylpiperidin-4-yl)cyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 166993451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).