3-[4-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]-3H-quinoxalin-2-yl]benzenecarboximidamide

C29H33N5 — CID 18475942

IUPAC3-[4-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]-3H-quinoxalin-2-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C2=Nc3ccccc3N(c3ccc(CN4C(C)CCCC4C)cc3)C2)c1
InChIInChI=1S/C29H33N5/c1-20-7-5-8-21(2)33(20)18-22-13-15-25(16-14-22)34-19-27(32-26-11-3-4-12-28(26)34)23-9-6-10-24(17-23)29(30)31/h3-4,6,9-17,20-21H,5,7-8,18-19H2,1-2H3,(H3,30,31)
InChIKeyNQOFVVLMCKRCAB-UHFFFAOYSA-N
MW451.62 g/mol
LogP6.01
Rot. Bonds5

About 3-[4-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]-3H-quinoxalin-2-yl]benzenecarboximidamide

3-[4-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]-3H-quinoxalin-2-yl]benzenecarboximidamide (PubChem CID 18475942) has the molecular formula C29H33N5 and a molecular weight of 451.62 g/mol. Its IUPAC name is 3-[4-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]-3H-quinoxalin-2-yl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[4-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]-3H-quinoxalin-2-yl]benzenecarboximidamide
PubChem CID18475942
Molecular FormulaC29H33N5
Molecular Weight451.62 g/mol
Exact Mass451.27
IUPAC Name3-[4-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]-3H-quinoxalin-2-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C2=Nc3ccccc3N(c3ccc(CN4C(C)CCCC4C)cc3)C2)c1
InChIInChI=1S/C29H33N5/c1-20-7-5-8-21(2)33(20)18-22-13-15-25(16-14-22)34-19-27(32-26-11-3-4-12-28(26)34)23-9-6-10-24(17-23)29(30)31/h3-4,6,9-17,20-21H,5,7-8,18-19H2,1-2H3,(H3,30,31)
InChIKeyNQOFVVLMCKRCAB-UHFFFAOYSA-N
XLogP6.01
TPSA68.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.62
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[4-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]-3H-quinoxalin-2-yl]benzenecarboximidamide?
The IUPAC name of 3-[4-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]-3H-quinoxalin-2-yl]benzenecarboximidamide (CID 18475942) is 3-[4-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]-3H-quinoxalin-2-yl]benzenecarboximidamide.
What is the SMILES notation for 3-[4-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]-3H-quinoxalin-2-yl]benzenecarboximidamide?
The canonical SMILES for 3-[4-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]-3H-quinoxalin-2-yl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(C2=Nc3ccccc3N(c3ccc(CN4C(C)CCCC4C)cc3)C2)c1.
What is the InChIKey of 3-[4-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]-3H-quinoxalin-2-yl]benzenecarboximidamide?
The InChIKey is NQOFVVLMCKRCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5/c1-20-7-5-8-21(2)33(20)18-22-13-15-25(16-14-22)34-19-27(32-26-11-3-4-12-28(26)34)23-9-6-10-24(17-23)29(30)31/h3-4,6,9-17,20-21H,5,7-8,18-19H2,1-2H3,(H3,30,31).
What are the key properties of 3-[4-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]-3H-quinoxalin-2-yl]benzenecarboximidamide?
3-[4-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]-3H-quinoxalin-2-yl]benzenecarboximidamide has a molecular weight of 451.62 g/mol, XLogP of 6.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]-3H-quinoxalin-2-yl]benzenecarboximidamide is sourced from PubChem (CID 18475942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).